Molecule

ID:34612

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-5-6-1-3-7(4-2-6)8(12)11-10/h1-4H,10H2,(H,11,12)
InChIKey
PJWRZYGGTHXGQO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)C#N
Isomeric Smiles
c1c(ccc(c1)C(=O)NN)C#N
Calculated Properties
JChem
Acid pKa
13.980545
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.38266036
LogD (pH = 7.4)
0.38349584
Log P
0.3835066
Molar Refractivity
45.3421
Polarizability
16.425365
Polar Surface Area
78.91
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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