Molecule

ID:69883

General Information
Structure
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
InChIKey
XTSGZXRUCAWXKY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1Cl)C
Isomeric Smiles
c1(c(c(ccc1)[N+](=O)[O-])Cl)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
15.918576
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation