Molecule

ID:40567

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNOS
Molecular Mass
215.6998
Exact Mass
215.01716263
Charge
0
InChI
InChI=1S/C9H10ClNOS/c1-11(2)6-5-7(12)8-3-4-9(10)13-8/h3-6H,1-2H3/b6-5+
InChIKey
LURWBHIWFVQYPC-AATRIKPKSA-N
Canonic Smiles
CN(/C=C/C(=O)c1ccc(s1)Cl)C
Isomeric Smiles
s1c(ccc1Cl)C(=O)/C=C/N(C)C
Calculated Properties
JChem
Acid pKa
16.15881
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9997475
LogD (pH = 7.4)
2.5440524
Log P
2.5581434
Molar Refractivity
55.6676
Polarizability
21.116983
Polar Surface Area
20.31
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