Molecule

ID:26872

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₃S
Molecular Mass
287.76246
Exact Mass
287.03829199
Charge
0
InChI
InChI=1S/C12H14ClNO3S/c1-2-17-12(16)10-7-4-3-5-8(7)18-11(10)14-9(15)6-13/h2-6H2,1H3,(H,14,15)
InChIKey
ZUCFVJPQTDOHSC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CCl)sc2c1CCC2
Isomeric Smiles
c1(c(c2c(s1)CCC2)C(=O)OCC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.031609
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8451357
LogD (pH = 7.4)
3.844185
Log P
3.8451478
Molar Refractivity
71.5331
Polarizability
26.749752
Polar Surface Area
55.4
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