Molecule

ID:36632

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₄S₂
Molecular Mass
366.45512
Exact Mass
366.07079907
Charge
0
InChI
InChI=1S/C16H18N2O4S2/c1-2-3-8-22-15(21)10-4-6-11(7-5-10)17-13(19)9-12-14(20)18-16(23)24-12/h4-7,12H,2-3,8-9H2,1H3,(H,17,19)(H,18,20,23)
InChIKey
IFGMHXUEEBMOLA-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)c1ccc(cc1)NC(=O)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)OCCCC)cc1)S
Calculated Properties
JChem
Acid pKa
5.8598447
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1479506
LogD (pH = 7.4)
2.2814481
Log P
3.291881
Molar Refractivity
96.6938
Polarizability
36.976826
Polar Surface Area
84.83
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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