Molecule

ID:38399

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₄O₆S
Molecular Mass
428.50312
Exact Mass
428.17295564
Charge
0
InChI
InChI=1S/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1
InChIKey
WBIIPXYJAMICNU-AWEZNQCLSA-N
Canonic Smiles
N=C(NS(=O)(=O)c1ccc(cc1)C)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
N(C(=N)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.3989496
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.295977
LogD (pH = 7.4)
-1.0074842
Log P
0.41540962
Molar Refractivity
117.0311
Polarizability
42.03841
Polar Surface Area
157.68
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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