Molecule

ID:106014

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₅ClN₆O₉S
Molecular Mass
725.2525
Exact Mass
724.26572573
Charge
0
InChI
InChI=1S/C32H45ClN6O9S/c1-16(2)27(31(47)34-17(3)29(45)36-20(13-26(43)44)23(41)14-33)38-30(46)21(12-18-8-10-19(40)11-9-18)35-25(42)7-5-4-6-24-28-22(15-49-24)37-32(48)39-28/h8-11,16-17,20-22,24,27-28,40H,4-7,12-15H2,1-3H3,(H,34,47)(H,35,42)(H,36,45)(H,38,46)(H,43,44)(H2,37,39,48)
InChIKey
LXBABZXEMUEYRV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)CCCCC1SCC2C1NC(=O)N2)C)CC(=O)O
Isomeric Smiles
CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCC1SCC2NC(=O)NC12)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl
Calculated Properties
JChem
Acid pKa
4.0149064
H Acceptors
9
H Donor
8
LogD (pH = 5.5)
-0.8564558
LogD (pH = 7.4)
-2.51511
Log P
0.63876134
Molar Refractivity
179.1757
Polarizability
70.27529
Polar Surface Area
232.13
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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