Molecule

ID:63158

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c10-7-4-6-5(9-7)2-1-3-8-6/h1-3H,4H2,(H,9,10)
InChIKey
IHRRHTILSRVFPW-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)nccc2
Isomeric Smiles
c12ncccc1NC(=O)C2
Calculated Properties
JChem
Acid pKa
11.890646
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.23478003
LogD (pH = 7.4)
0.24014524
Log P
0.24022809
Molar Refractivity
37.056
Polarizability
13.588971
Polar Surface Area
41.99
Rotatable Bonds
0
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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