Molecule

ID:116347

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂OS
Molecular Mass
278.75724
Exact Mass
278.02806166
Charge
0
InChI
InChI=1S/C13H11ClN2OS/c1-8-5-9(14)6-11-12(8)16-13(18-11)15-7-10-3-2-4-17-10/h2-6H,7H2,1H3,(H,15,16)
InChIKey
ZBMQMBZZVCGATL-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c2c(c1)sc(n2)NCc1ccco1
Isomeric Smiles
n1c(sc2c1c(cc(c2)Cl)C)NCc1occc1
Calculated Properties
JChem
Acid pKa
14.028711
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.168212
LogD (pH = 7.4)
4.172629
Log P
4.1726856
Molar Refractivity
73.6453
Polarizability
28.679754
Polar Surface Area
38.06
Rotatable Bonds
3
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