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Showing NP-Card for Furazolidone (NP0337097)

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Record Information
Version2.0
Created at2024-09-11 09:17:30 UTC
Updated at2024-09-11 09:17:31 UTC
NP-MRD IDNP0337097
Secondary Accession NumbersNone
Natural Product Identification
Common NameFurazolidone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337097 (Furazolidone)


  Mrv0541 05061304512D          

 16 17  0  0  0  0            999 V2000
   -1.9932   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -2.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -4.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
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3D MOL for NP0337097 (Furazolidone)

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3D SDF for NP0337097 (Furazolidone)

  Mrv0541 05061304512D          

 16 17  0  0  0  0            999 V2000
   -1.9932   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -2.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -4.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1OCCN1\N=C/C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5-

> <INCHI_KEY>
PLHJDBGFXBMTGZ-UITAMQMPSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.1583

> <EXACT_MASS>
225.038570349

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.80112959302116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.8699244056666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413587912476163

> <JCHEM_POLAR_SURFACE_AREA>
100.86000000000001

> <JCHEM_REFRACTIVITY>
51.08520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337097 (Furazolidone)
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PDB for NP0337097 (Furazolidone)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.721  -2.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.196  -0.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.464  -3.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.871  -4.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.275  -3.321   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.181  -2.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.951   0.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.203  -6.223   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.902  -4.728   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -3.433  -4.889   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -2.951   1.834   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -3.577  -7.630   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.617   2.604   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.284   2.604   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.710  -5.903   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.705  -0.611   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4   10                                                       
CONECT    4    3   15                                                       
CONECT    5    6    9                                                       
CONECT    6    1    5   16                                                  
CONECT    7    2   11   16                                                  
CONECT    8   10   12   15                                                  
CONECT    9    5   10                                                       
CONECT   10    3    8    9                                                  
CONECT   11    7   13   14                                                  
CONECT   12    8                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    4    8                                                       
CONECT   16    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0337097 (Furazolidone)
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SMILES for NP0337097 (Furazolidone)
O=C1OCCN1\N=C/C1=CC=C(O1)N(=O)=O
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INCHI for NP0337097 (Furazolidone)
InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5-
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SynonymsNot Available
Chemical FormulaC8H7N3O5
Average Mass225.1583 Da
Monoisotopic Mass225.03857 Da
IUPAC Name3-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one
Traditional Name3-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one
CAS Registry NumberNot Available
SMILES
O=C1OCCN1\N=C/C1=CC=C(O1)N(=O)=O
InChI Identifier
InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5-
InChI KeyPLHJDBGFXBMTGZ-UITAMQMPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassFurans  
Sub ClassNitrofurans  
Direct ParentNitrofurans  
Alternative Parents
Substituents
  • Nitroaromatic compound
    • 

  • 2-nitrofuran
    • 

  • Oxazolidinone
    • 

  • Oxazolidine
    • 

  • Heteroaromatic compound
    • 

  • C-nitro compound
    • 

  • Carbonic acid derivative
    • 

  • Organic nitro compound
    • 

  • Organic oxoazanium
    • 

  • Allyl-type 1,3-dipolar organic compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.49ALOGPS
logP0.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area100.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.09 m³·mol⁻¹ChemAxon
Polarizability18.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000957  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFurazolidone  
METLIN IDNot Available
PubChem Compound5353636  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available