Molecule

ID:36617

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₃S₂
Molecular Mass
338.44502
Exact Mass
338.07588445
Charge
0
InChI
InChI=1S/C15H18N2O3S2/c1-2-3-8-20-11-6-4-10(5-7-11)16-13(18)9-12-14(19)17-15(21)22-12/h4-7,12H,2-3,8-9H2,1H3,(H,16,18)(H,17,19,21)
InChIKey
ZORGTFRIXXRZOB-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)NC(=O)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(cc1)OCCCC)S
Calculated Properties
JChem
Acid pKa
5.9129276
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0007374
LogD (pH = 7.4)
2.134572
Log P
3.1307328
Molar Refractivity
91.1317
Polarizability
35.048374
Polar Surface Area
67.76
Rotatable Bonds
7
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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