Molecule

ID:112448

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₃
Molecular Mass
185.56456
Exact Mass
184.98797067
Charge
0
InChI
InChI=1S/C7H4ClNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H
InChIKey
RZDOUWDCYULHJX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)cccc1[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1cccc(Cl)c1C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.229777
LogD (pH = 7.4)
2.229777
Log P
2.229777
Molar Refractivity
43.7673
Polarizability
16.114729
Polar Surface Area
60.21
Rotatable Bonds
2
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