Molecule

ID:38900

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈N₂O₅S
Molecular Mass
444.54382
Exact Mass
444.17189301
Charge
0
InChI
InChI=1S/C23H28N2O5S/c1-2-3-13-31(24,29)14-12-21(22(26)27)25-23(28)30-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21,24H,2-3,12-15H2,1H3,(H,25,28)(H,26,27)/t21-,31?/m0/s1
InChIKey
CXROORFJJGVDFQ-FEAGIOCNSA-N
Canonic Smiles
CCCCS(=O)(=N)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CS(=O)(=N)CCCC
Calculated Properties
JChem
Acid pKa
3.83336
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.0850238
LogD (pH = 7.4)
-0.40089896
Log P
2.3308523
Molar Refractivity
118.0872
Polarizability
48.032917
Polar Surface Area
116.55
Rotatable Bonds
11
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