Molecule

ID:51070

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
Clc1cnc(c(c1)C(=O)O)O
Isomeric Smiles
C(=O)(c1cc(cnc1O)Cl)O
Calculated Properties
JChem
Acid pKa
3.4373186
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.09381931
LogD (pH = 7.4)
-1.4351137
Log P
1.9580932
Molar Refractivity
38.2565
Polarizability
14.453656
Polar Surface Area
70.42
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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