Molecule

ID:68876

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO₃
Molecular Mass
173.55386
Exact Mass
172.98797067
Charge
0
InChI
InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
InChIKey
BOFRXDMCQRTGII-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)Cl)O
Isomeric Smiles
c1(c(cc(cc1)[N+](=O)[O-])Cl)O
Calculated Properties
JChem
Acid pKa
5.624105
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9730812
LogD (pH = 7.4)
0.6089389
Log P
2.2137094
Molar Refractivity
39.1642
Polarizability
14.841892
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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