Molecule

ID:52075

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O₃
Molecular Mass
200.5792
Exact Mass
199.99886971
Charge
0
InChI
InChI=1S/C7H5ClN2O3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H,(H2,9,11)
InChIKey
GFGSZUNNBQXGMK-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(cc(cc1)[N+](=O)[O-])Cl)N
Calculated Properties
JChem
Acid pKa
12.03066
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.367915
LogD (pH = 7.4)
1.3679241
Log P
1.367915
Molar Refractivity
46.2617
Polarizability
17.105633
Polar Surface Area
86.23
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