Molecule

ID:50816

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO₃
Molecular Mass
173.55386
Exact Mass
172.98797067
Charge
0
InChI
InChI=1S/C6H4ClNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
InChIKey
MZDBQSFPAMTTIS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)Cl)O)[O-]
Calculated Properties
JChem
Acid pKa
5.8873925
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.066257
LogD (pH = 7.4)
0.80668515
Log P
2.2137094
Molar Refractivity
39.1642
Polarizability
14.830451
Polar Surface Area
63.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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