Molecule

ID:103838

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₄N₆O₅S
Molecular Mass
612.78326
Exact Mass
612.30938954
Charge
0
InChI
InChI=1S/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)
InChIKey
RBKYMAQIAMFDOE-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)N)Cc1ccccc1)CC(C)C
Isomeric Smiles
CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
11.917888
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
-1.0331072
LogD (pH = 7.4)
0.63620204
Log P
1.1176971
Molar Refractivity
167.0155
Polarizability
65.56092
Polar Surface Area
185.51
Rotatable Bonds
18
Lipinski's Rule of Five
false
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