Molecule

ID:72294

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O
Molecular Mass
221.64302
Exact Mass
221.03558957
Charge
0
InChI
InChI=1S/C10H8ClN3O/c11-7-1-3-8(4-2-7)13-10(15)9-5-6-12-14-9/h1-6H,(H,12,14)(H,13,15)
InChIKey
NQZSOSXQUPMCTP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc[nH]n1)Nc1ccc(cc1)Cl
Isomeric Smiles
[nH]1nc(cc1)C(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
10.311506
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3592021
LogD (pH = 7.4)
2.3586946
Log P
2.3592095
Molar Refractivity
59.7117
Polarizability
21.654366
Polar Surface Area
57.78
Rotatable Bonds
2
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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