Molecule

ID:114837

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H10ClNO3/c11-9-6(10(14)15)4-5-7(12-9)2-1-3-8(5)13/h4,8,13H,1-3H2,(H,14,15)
InChIKey
HGBLEGAVBFOOQH-UHFFFAOYSA-N
Canonic Smiles
OC1CCCc2c1cc(C(=O)O)c(n2)Cl
Isomeric Smiles
c1(c(nc2c(c1)C(O)CCC2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6380682
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.52633035
LogD (pH = 7.4)
-1.9968046
Log P
1.3327372
Molar Refractivity
55.5973
Polarizability
21.001232
Polar Surface Area
70.42
Rotatable Bonds
1
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