Molecule

ID:82586

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃S
Molecular Mass
251.30152
Exact Mass
251.06161428
Charge
0
InChI
InChI=1S/C12H13NO3S/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)
InChIKey
RLTFSIFTPSJBLB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC1Sc2ccccc2NC1=O
Isomeric Smiles
N1C(=O)C(CC(=O)OCC)Sc2ccccc12
Calculated Properties
JChem
Acid pKa
12.563963
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6588228
LogD (pH = 7.4)
1.6588199
Log P
1.6588228
Molar Refractivity
67.3154
Polarizability
25.680733
Polar Surface Area
55.4
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