Molecule

ID:10558

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃S
Molecular Mass
211.23766
Exact Mass
211.03031415
Charge
0
InChI
InChI=1S/C9H9NO3S/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
InChIKey
OCUSVOYGBFETNB-UHFFFAOYSA-N
Canonic Smiles
CCSC(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
CCSC(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9243665
LogD (pH = 7.4)
2.9243665
Log P
2.9243665
Molar Refractivity
56.5015
Polarizability
20.896305
Polar Surface Area
62.89
Rotatable Bonds
4
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