Molecule

ID:32159

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
InChIKey
MXOQNVMDKHLYCZ-UHFFFAOYSA-N
Canonic Smiles
O/N=C(\c1ccccc1)/N
Isomeric Smiles
C(=N\O)(\c1ccccc1)/N
Calculated Properties
JChem
Acid pKa
9.960212
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7575198
LogD (pH = 7.4)
0.88714653
Log P
0.89053255
Molar Refractivity
39.0802
Polarizability
14.707291
Polar Surface Area
58.61
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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