Molecule

ID:10961

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₃
Molecular Mass
229.66018
Exact Mass
229.05057093
Charge
0
InChI
InChI=1S/C10H12ClNO3/c11-5-9(13)6-12-8-3-1-7(2-4-8)10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)
InChIKey
KWNZZVPNMSOJGU-UHFFFAOYSA-N
Canonic Smiles
ClCC(CNc1ccc(cc1)C(=O)O)O
Isomeric Smiles
c1c(ccc(c1)C(=O)O)NCC(CCl)O
Calculated Properties
JChem
Acid pKa
4.7393656
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.29364792
LogD (pH = 7.4)
-1.481642
Log P
1.1377617
Molar Refractivity
58.8138
Polarizability
21.841772
Polar Surface Area
69.56
Rotatable Bonds
5
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
暂无数据
点击上传数据
References
Bioactivity
Navigation