Molecule

ID:67998

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
InChIKey
JHARVUVBTAAPLA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)ccnc1Cl
Isomeric Smiles
c1(c(c(ccn1)C)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0332007
LogD (pH = 7.4)
2.0332007
Log P
2.0332007
Molar Refractivity
41.1289
Polarizability
15.152102
Polar Surface Area
56.03
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