Molecule

ID:30733

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)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
InChIKey
QOICGDIFQWOONP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]nc1c1ccc(cc1)Cl
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3836846
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4547085
LogD (pH = 7.4)
-0.83843863
Log P
2.572133
Molar Refractivity
56.5706
Polarizability
22.297209
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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