Molecule

ID:72307

General Information
Structure
Molecular Formula
C₁₇H₁₇NO₆S
Molecular Mass
363.38498
Exact Mass
363.07765827
Charge
0
InChI
InChI=1S/C17H17NO6S/c1-8(19)24-9-4-5-12-10(6-9)13(20)11(7-23-12)15-18-14(16(21)22)17(2,3)25-15/h4-7,14-15,18H,1-3H3,(H,21,22)
InChIKey
PFFPHYYANJHODY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1ccc2c(c1)c(=O)c(co2)C1NC(C(S1)(C)C)C(=O)O
Isomeric Smiles
c1(=O)c(coc2c1cc(cc2)OC(=O)C)C1NC(C(S1)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3176913
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.779098
LogD (pH = 7.4)
-1.7030201
Log P
-0.6785526
Molar Refractivity
89.9512
Polarizability
35.55444
Polar Surface Area
101.93
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