Molecule

ID:76926

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClN₂O₂
Molecular Mass
258.65988
Exact Mass
258.01960515
Charge
0
InChI
InChI=1S/C13H7ClN2O2/c14-7-4-5-9-11(6-7)15-10-3-1-2-8(13(17)18)12(10)16-9/h1-6H,(H,17,18)
InChIKey
BKNYZPGHEKKBDS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc1c(n2)c(ccc1)C(=O)O
Isomeric Smiles
n1c2c(nc3ccc(cc13)Cl)c(ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8324325
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.708338
LogD (pH = 7.4)
-0.16962476
Log P
3.3218834
Molar Refractivity
65.2176
Polarizability
27.765532
Polar Surface Area
63.08
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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