Molecule

ID:131488

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₄N₄O₈S₄
Molecular Mass
706.87296
Exact Mass
706.12594807
Charge
0
InChI
InChI=1S/C30H34N4O8S4/c1-33(2)25-13-5-11-21-19(25)9-7-15-27(21)45(39,40)31-23(29(35)36)17-43-44-18-24(30(37)38)32-46(41,42)28-16-8-10-20-22(28)12-6-14-26(20)34(3)4/h5-16,23-24,31-32H,17-18H2,1-4H3,(H,35,36)(H,37,38)
InChIKey
MGNAZESEUVNMRR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CSSCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
Isomeric Smiles
CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CSSCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6396852
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-1.1334609
LogD (pH = 7.4)
-3.2522054
Log P
0.40733534
Molar Refractivity
183.017
Polarizability
73.39195
Polar Surface Area
173.42
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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