Molecule

ID:3857

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₁N₃O₄S
Molecular Mass
481.60704
Exact Mass
481.20352749
Charge
0
InChI
InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
InChIKey
YCDHZDINQZLSRR-BJKOFHAPSA-N
Canonic Smiles
O[C@H](CNS(=O)(=O)c1ccccn1)CNC(=O)[C@@H](c1cccc(c1)c1ccccc1)CC(C)C
Isomeric Smiles
CC(C)C[C@@H](C(=O)NC[C@H](O)CNS(=O)(=O)c1ccccn1)c1cccc(c1)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.863549
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.7718067
LogD (pH = 7.4)
3.7589886
Log P
3.7719736
Molar Refractivity
132.8085
Polarizability
53.647804
Polar Surface Area
108.39
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-5.28
Solubility (Water)
2.52e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation