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Showing NP-Card for 2-Hydroxy-1,4-benzoxazin-3-one sulfate (NP0334412)

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Record Information
Version2.0
Created at2024-09-09 23:33:24 UTC
Updated at2024-09-09 23:33:25 UTC
NP-MRD IDNP0334412
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxy-1,4-benzoxazin-3-one sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334412 (2-Hydroxy-1,4-benzoxazin-3-one sulfate)


  Mrv2104 05252302052D          

 16 17  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0334412 (2-Hydroxy-1,4-benzoxazin-3-one sulfate)

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3D SDF for NP0334412 (2-Hydroxy-1,4-benzoxazin-3-one sulfate)

  Mrv2104 05252302052D          

 16 17  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NC2=CC=CC=C2OC1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H7NO6S/c10-7-8(15-16(11,12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
XQOGGBJDHDDLTI-UHFFFAOYNA-N

> <FORMULA>
C8H7NO6S

> <MOLECULAR_WEIGHT>
245.21

> <EXACT_MASS>
244.999408123

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.769416596699312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid

> <JCHEM_LOGP>
-0.66717651531424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.5673558982808118

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.695784862421393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0069934774417546

> <JCHEM_POLAR_SURFACE_AREA>
105.42000000000002

> <JCHEM_REFRACTIVITY>
52.7704

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334412 (2-Hydroxy-1,4-benzoxazin-3-one sulfate)
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PDB for NP0334412 (2-Hydroxy-1,4-benzoxazin-3-one sulfate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.875   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.795   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       5.335   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    9                                                  
CONECT    6    4    5   14                                                  
CONECT    7    8    9   10                                                  
CONECT    8    7   14   15                                                  
CONECT    9    5    7                                                       
CONECT   10    7                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    6    8                                                       
CONECT   15    8   16                                                       
CONECT   16   11   12   13   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0334412 (2-Hydroxy-1,4-benzoxazin-3-one sulfate)
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SMILES for NP0334412 (2-Hydroxy-1,4-benzoxazin-3-one sulfate)
OC1=NC2=CC=CC=C2OC1OS(O)(=O)=O
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INCHI for NP0334412 (2-Hydroxy-1,4-benzoxazin-3-one sulfate)
InChI=1/C8H7NO6S/c10-7-8(15-16(11,12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H,11,12,13)
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Synonyms
ValueSource
2-Hydroxy-1,4-benzoxazin-3-one sulfuric acidGenerator
2-Hydroxy-1,4-benzoxazin-3-one sulphateGenerator
2-Hydroxy-1,4-benzoxazin-3-one sulphuric acidGenerator
Chemical FormulaC8H7NO6S
Average Mass245.2100 Da
Monoisotopic Mass244.99941 Da
IUPAC Name(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid
Traditional Name(3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=NC2=CC=CC=C2OC1OS(O)(=O)=O
InChI Identifier
InChI=1/C8H7NO6S/c10-7-8(15-16(11,12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H,11,12,13)
InChI KeyXQOGGBJDHDDLTI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-0.67ChemAxon
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.42 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.77 m³·mol⁻¹ChemAxon
Polarizability20.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References