Molecule

ID:113986

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O
Molecular Mass
159.1448
Exact Mass
159.0432618
Charge
0
InChI
InChI=1S/C8H5N3O/c12-5-6-1-2-7-8(11-6)10-4-3-9-7/h1-5H
InChIKey
FQVPEJDAEZBQRA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(n1)nccn2
Isomeric Smiles
n1c2nccnc2ccc1C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7932337
LogD (pH = 7.4)
0.79345316
Log P
0.79345596
Molar Refractivity
43.0651
Polarizability
16.393894
Polar Surface Area
55.74
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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