Molecule

ID:63804

General Information
Structure
Molecular Formula
C₁₇H₁₅NO₆S
Molecular Mass
361.3691
Exact Mass
361.06200821
Charge
0
InChI
InChI=1S/C17H15NO6S/c1-8(2)18-25(23,24)12-7-11-13(17(22)16(12)21)15(20)10-6-4-3-5-9(10)14(11)19/h3-8,18,21-22H,1-2H3
InChIKey
NXQWDUGUUKTWBU-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O)C
Isomeric Smiles
Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)NC(C)C)c1O
Calculated Properties
JChem
Acid pKa
5.444431
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.2403505
LogD (pH = 7.4)
0.902804
Log P
2.5646653
Molar Refractivity
91.3348
Polarizability
35.391983
Polar Surface Area
120.77
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
暂无数据
点击上传数据
References
Bioactivity
Navigation