Np mrd loader

Showing NP-Card for Vinylpyrazine (NP0047635)

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Record Information
Version2.0
Created at2022-03-17 20:43:26 UTC
Updated at2022-03-17 20:43:26 UTC
NP-MRD IDNP0047635
Secondary Accession NumbersNone
Natural Product Identification
Common NameVinylpyrazine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047635 (Vinylpyrazine)


  Mrv0541 02241220142D          

  8  8  0  0  0  0            999 V2000
   -1.4829    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for NP0047635 (Vinylpyrazine)

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3D SDF for NP0047635 (Vinylpyrazine)

  Mrv0541 02241220142D          

  8  8  0  0  0  0            999 V2000
   -1.4829    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2

> <INCHI_KEY>
KANZWHBYRHQMKZ-UHFFFAOYSA-N

> <FORMULA>
C6H6N2

> <MOLECULAR_WEIGHT>
106.1252

> <EXACT_MASS>
106.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.92171754760772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenylpyrazine

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.5082641379999999

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.899079244876703

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
30.983399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047635 (Vinylpyrazine)
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PDB for NP0047635 (Vinylpyrazine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.768   0.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.768  -0.769   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.436  -1.539   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.107  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.107   0.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.436   1.539   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.228  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.768  -1.539   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0047635 (Vinylpyrazine)
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SMILES for NP0047635 (Vinylpyrazine)
C=CC1=CN=CC=N1
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INCHI for NP0047635 (Vinylpyrazine)
InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H6N2
Average Mass106.1252 Da
Monoisotopic Mass106.05310 Da
IUPAC Name2-ethenylpyrazine
Traditional Name2-ethenylpyrazine
CAS Registry Number4177-16-6
SMILES
C=CC1=CN=CC=N1
InChI Identifier
InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
InChI KeyKANZWHBYRHQMKZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. gongylodesFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentPyrazines  
Alternative Parents
Substituents
  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen 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
logP0.45ALOGPS
logP0.51ChemAxon
logS-0.04ALOGPS
pKa (Strongest Basic)0.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.98 m³·mol⁻¹ChemAxon
Polarizability10.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011429  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77840  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available