Molecule

ID:12756

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClN₂O₂
Molecular Mass
222.62778
Exact Mass
222.01960515
Charge
0
InChI
InChI=1S/C10H7ClN2O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
InChIKey
WYTQCLKZYRFUIQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(c1)C(=O)O
Isomeric Smiles
c1c(n[nH]c1C(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.167217
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.1828598
LogD (pH = 7.4)
-0.95909786
Log P
2.492134
Molar Refractivity
56.4481
Polarizability
22.292461
Polar Surface Area
65.98
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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