Molecule

ID:52971

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-4-5(9)2-3-6(7(4)8)10(11)12/h2-3H,9H2,1H3
InChIKey
AKXKBXITZBLAAQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1Cl)C)N
Isomeric Smiles
c1(c(ccc(c1Cl)[N+](=O)[O-])N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2017603
LogD (pH = 7.4)
2.20177
Log P
2.20177
Molar Refractivity
46.9249
Polarizability
17.087265
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
19.681486
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
暂无数据
点击上传数据
References
Bioactivity
Navigation