Molecule

ID:35115

General Information
Structure
Molecular Formula
C₁₇H₁₆N₂O₃S
Molecular Mass
328.38554
Exact Mass
328.08816338
Charge
0
InChI
InChI=1S/C17H16N2O3S/c1-21-13-4-5-14-15(8-13)19-17(18-14)23-10-12-7-11(9-20)3-6-16(12)22-2/h3-9H,10H2,1-2H3,(H,18,19)
InChIKey
YZJXMVKZYIBEMS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSc1nc2c([nH]1)ccc(c2)OC)C=O
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)OC)SCc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
Acid pKa
10.762301
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.53125
LogD (pH = 7.4)
3.5888677
Log P
3.589826
Molar Refractivity
91.3729
Polarizability
36.068863
Polar Surface Area
64.21
Rotatable Bonds
6
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