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Showing NP-Card for Paraffin wax (NP0049635)

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Record Information
Version2.0
Created at2022-03-17 21:15:39 UTC
Updated at2022-03-17 21:15:39 UTC
NP-MRD IDNP0049635
Secondary Accession NumbersNone
Natural Product Identification
Common NameParaffin wax
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049635 (Paraffin wax)


  Mrv1533007151515372D          

 14 14  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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
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3D MOL for NP0049635 (Paraffin wax)

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3D SDF for NP0049635 (Paraffin wax)

  Mrv1533007151515372D          

 14 14  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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+

> <INCHI_KEY>
STUSTWKEFDQFFZ-KPKJPENVSA-N

> <FORMULA>
C10H13ClN2

> <MOLECULAR_WEIGHT>
196.68

> <EXACT_MASS>
196.0767261

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.592249330104412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.6969897290000002

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.371337732345273

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
58.75840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlordimeform

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049635 (Paraffin wax)
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PDB for NP0049635 (Paraffin wax)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         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   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   12  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      -1.334   3.850   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    8    9                                                       
CONECT    7   12   13   14                                                  
CONECT    8    1    6   10                                                  
CONECT    9    4    6   11                                                  
CONECT   10    5    8   12                                                  
CONECT   11    9                                                            
CONECT   12    7   10                                                       
CONECT   13    2    3    7                                                  
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0049635 (Paraffin wax)
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SMILES for NP0049635 (Paraffin wax)
[H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C
Download
INCHI for NP0049635 (Paraffin wax)
InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+
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Synonyms
ValueSource
ChlorphenamidineChEBI
N'-(4-chloro-2-methylphenyl)-N,N-dimethylformamidineChEBI
N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamideChEBI
N'-(4-chloro-O-tolyl)-N,N-dimethylformamidineChEBI
N(2)-(4-Chloro-O-tolyl)-N(1),N(1)-dimethylformamidineChEBI
Chemical FormulaC10H13ClN2
Average Mass196.6800 Da
Monoisotopic Mass196.07673 Da
IUPAC Name(E)-N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide
Traditional Namechlordimeform
CAS Registry Number8002-74-2
SMILES
[H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C
InChI Identifier
InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+
InChI KeySTUSTWKEFDQFFZ-KPKJPENVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum graveolensFooDB
Annona muricataFooDB
Annona squamosaFooDB
Persea americanaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassHalobenzenes  
Direct ParentChlorobenzenes  
Alternative Parents
Substituents
  • Toluene
    • 

  • Chlorobenzene
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Amidine
    • 

  • Formamidine
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Carboxylic acid amidine
    • 

  • Organic nitrogen compound
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.44ALOGPS
logP2.7ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)9.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area15.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.76 m³·mol⁻¹ChemAxon
Polarizability21.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020185  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14746  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkParaffin wax  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34629  
Good Scents IDNot Available
References
General ReferencesNot Available