Molecule

ID:12231

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O
Molecular Mass
198.2206
Exact Mass
198.07931295
Charge
0
InChI
InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)8-11-6-7-13-9-14-11/h1-7,9H,8H2
InChIKey
BJDUPABHTHYHEX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Cc1ccncn1
Isomeric Smiles
C(=O)(Cc1ncncc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.297292
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8275467
LogD (pH = 7.4)
1.8275176
Log P
1.8275731
Molar Refractivity
57.475
Polarizability
21.864862
Polar Surface Area
42.85
Rotatable Bonds
3
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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