Molecule

ID:67484

General Information
Structure
Molecular Formula
C₆H₄ClNO₃
Molecular Mass
173.55386
Exact Mass
172.98797067
Charge
0
InChI
InChI=1S/C6H4ClNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H
InChIKey
BUMGQSCPTLELLS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)O)Cl
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])Cl)O
Calculated Properties
JChem
Acid pKa
6.438383
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.166778
LogD (pH = 7.4)
1.240588
Log P
2.2137094
Molar Refractivity
39.1642
Polarizability
14.84304
Polar Surface Area
63.37
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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