Molecule

ID:68765

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c1-4-2-3-5(9(11)12)6(8)7(4)10/h2-3,10H,1H3
InChIKey
FYPOFAFXSGYVLK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1Cl)O)C
Isomeric Smiles
c1(c(ccc(c1Cl)[N+](=O)[O-])C)O
Calculated Properties
JChem
Acid pKa
7.078359
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7159038
LogD (pH = 7.4)
2.2433033
Log P
2.7271307
Molar Refractivity
44.2054
Polarizability
16.611504
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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