Molecule

ID:117233

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClN₂O₂
Molecular Mass
222.62778
Exact Mass
222.01960515
Charge
0
InChI
InChI=1S/C10H7ClN2O2/c11-7-3-1-2-5-8(12)6(10(14)15)4-13-9(5)7/h1-4H,(H2,12,13)(H,14,15)
InChIKey
DMQKTDVVSMSBCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1N)cccc2Cl
Isomeric Smiles
c1(c(c2c(nc1)c(Cl)ccc2)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9457326
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.70461327
LogD (pH = 7.4)
-0.04362951
Log P
0.72420186
Molar Refractivity
56.7407
Polarizability
22.306423
Polar Surface Area
76.21
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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