Molecule

ID:52805

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c11-9-8(6-13)4-3-7-2-1-5-12-10(7)9/h1-6H,11H2
InChIKey
ZAMLCNSCTZZXCU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1N)nccc2
Isomeric Smiles
n1cccc2ccc(c(c12)N)C=O
Calculated Properties
JChem
Acid pKa
17.016726
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6641172
LogD (pH = 7.4)
1.6644723
Log P
1.6644769
Molar Refractivity
51.2637
Polarizability
20.000988
Polar Surface Area
55.98
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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