Molecule

ID:44149

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-6(9-10)7-2-4-8-5-3-7/h2-5,10H,1H3/b9-6+
InChIKey
OZJWWTXSMXGPMI-RMKNXTFCSA-N
Canonic Smiles
O/N=C(/c1ccncc1)\C
Isomeric Smiles
C(=N\O)(/c1ccncc1)\C
Calculated Properties
JChem
Acid pKa
10.462254
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3121947
LogD (pH = 7.4)
0.32218897
Log P
0.32270068
Molar Refractivity
38.1256
Polarizability
14.518113
Polar Surface Area
45.48
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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