Molecule

ID:113702

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃
Molecular Mass
157.17198
Exact Mass
157.06399724
Charge
0
InChI
InChI=1S/C9H7N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,6H2
InChIKey
XLOWJKLTSYXFME-UHFFFAOYSA-N
Canonic Smiles
N#CCn1cnc2c1cccc2
Isomeric Smiles
n1cn(c2c1cccc2)CC#N
Calculated Properties
JChem
Acid pKa
11.919457
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.76299745
LogD (pH = 7.4)
1.014239
Log P
1.0191122
Molar Refractivity
44.9291
Polarizability
18.18546
Polar Surface Area
41.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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