Molecule
ID:39153
General Information
Molecular Formula
C₁₉H₁₇NO₄S
Molecular Mass
355.40758
Exact Mass
355.08782903
Charge
0
InChI
InChI=1S/C19H17NO4S/c21-18(22)17-10-25-11-20(17)19(23)24-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m1/s1
InChIKey
HUWNZLPLVVGCMO-QGZVFWFLSA-N
Canonic Smiles
OC(=O)[C@H]1CSCN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
S1CN([C@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6320405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3139472
LogD (pH = 7.4)
-0.15320186
Log P
3.1783864
Molar Refractivity
95.026
Polarizability
38.174534
Polar Surface Area
66.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...