Molecule

ID:38096

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃
Molecular Mass
157.17198
Exact Mass
157.06399724
Charge
0
InChI
InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)
InChIKey
BWOVACANEIVHST-UHFFFAOYSA-N
Canonic Smiles
N#CCc1nc2c([nH]1)cccc2
Isomeric Smiles
c1cc2c(cc1)[nH]c(CC#N)n2
Calculated Properties
JChem
Acid pKa
10.4848585
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3033017
LogD (pH = 7.4)
1.3320471
Log P
1.332746
Molar Refractivity
44.7326
Polarizability
18.184864
Polar Surface Area
52.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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