Molecule

ID:40619

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO₃
Molecular Mass
173.55386
Exact Mass
172.98797067
Charge
0
InChI
InChI=1S/C6H4ClNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
InChIKey
XBHXNMLFJZTSAS-UHFFFAOYSA-N
Canonic Smiles
Clc1c[nH]c(=O)c(c1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]cc(c1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.44479
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9319953
LogD (pH = 7.4)
-3.2794814
Log P
0.11270142
Molar Refractivity
38.8358
Polarizability
14.343841
Polar Surface Area
66.4
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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