Molecule

ID:59515

General Information
Structure
MolImage
Molecular Formula
C₉H₇NOS
Molecular Mass
177.22298
Exact Mass
177.02483485
Charge
0
InChI
InChI=1S/C9H7NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3
InChIKey
GSTOPVGJHLPSBJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)C(=O)C
Calculated Properties
JChem
Acid pKa
13.699943
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0486627
LogD (pH = 7.4)
2.0486639
Log P
2.048664
Molar Refractivity
47.0087
Polarizability
19.378895
Polar Surface Area
29.96
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