Molecule

ID:57911

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H10ClNO3/c11-8-4-2-1-3-7(8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)
InChIKey
YXMWSRFNCJGXLD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)c1ccccc1Cl
Isomeric Smiles
c1(C(=O)NCCC(=O)O)c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.7542732
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.37977102
LogD (pH = 7.4)
-1.916186
Log P
1.3666029
Molar Refractivity
55.6219
Polarizability
21.185028
Polar Surface Area
66.4
Rotatable Bonds
4
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