Molecule

ID:77331

General Information
Structure
Molecular Formula
C₂₂H₁₉NO₄S
Molecular Mass
393.45556
Exact Mass
393.10347909
Charge
0
InChI
InChI=1S/C22H19NO4S/c24-21(25)20(11-14-9-10-28-13-14)23-22(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13,19-20H,11-12H2,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKey
LSBZJMRHROCYGY-FQEVSTJZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccsc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N([C@@H](Cc1cscc1)C(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
4.2163033
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1788173
LogD (pH = 7.4)
1.459788
Log P
4.482085
Molar Refractivity
106.3019
Polarizability
42.236645
Polar Surface Area
75.63
Rotatable Bonds
7
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