Molecule

ID:89988

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃S
Molecular Mass
213.25354
Exact Mass
213.04596422
Charge
0
InChI
InChI=1S/C9H11NO3S/c1-7(11)10-8-5-3-4-6-9(8)14(2,12)13/h3-6H,1-2H3,(H,10,11)
InChIKey
NGWCPCSZLLJKPD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1S(=O)(=O)C
Isomeric Smiles
N(c1c(cccc1)S(=O)(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
12.120501
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7012646
LogD (pH = 7.4)
0.7012569
Log P
0.70126474
Molar Refractivity
54.9246
Polarizability
21.22477
Polar Surface Area
63.24
Rotatable Bonds
2
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
References
Bioactivity
Navigation