Molecule

ID:34773

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O
Molecular Mass
221.64302
Exact Mass
221.03558957
Charge
0
InChI
InChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
InChIKey
ZDGXDQYBMSMZLC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)Cn1ncnc1
Isomeric Smiles
n1cnn(CC(=O)c2ccc(cc2)Cl)c1
Calculated Properties
JChem
Acid pKa
14.583968
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5506444
LogD (pH = 7.4)
1.5508506
Log P
1.5508533
Molar Refractivity
68.842
Polarizability
21.492819
Polar Surface Area
47.78
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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