Molecule

ID:103786

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₀N₆O₆S
Molecular Mass
612.7402
Exact Mass
612.27300403
Charge
0
InChI
InChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)
InChIKey
UIRWGVLTPPSGEN-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)N
Isomeric Smiles
CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N
Calculated Properties
JChem
Acid pKa
9.509703
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-2.3395708
LogD (pH = 7.4)
-0.6687679
Log P
-0.30755717
Molar Refractivity
163.0119
Polarizability
63.629078
Polar Surface Area
196.95
Rotatable Bonds
15
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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