Molecule

ID:69576

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
InChIKey
NSMZCUAVEOTJDS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)Cl)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0306962
LogD (pH = 7.4)
3.0306962
Log P
3.0306962
Molar Refractivity
42.2245
Polarizability
15.89282
Polar Surface Area
43.14
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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