Molecule

ID:36913

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₃S
Molecular Mass
306.38002
Exact Mass
306.10381345
Charge
0
InChI
InChI=1S/C15H18N2O3S/c1-2-20-15(19)13-10-6-4-3-5-7-11(10)21-14(13)17-12(18)8-9-16/h2-8H2,1H3,(H,17,18)
InChIKey
WNQIOHHXJIZPHX-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2
Isomeric Smiles
c1(c(c2c(CCCCC2)s1)C(=O)OCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.046099
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.147107
LogD (pH = 7.4)
4.1461873
Log P
4.1471186
Molar Refractivity
81.3053
Polarizability
30.225931
Polar Surface Area
79.19
Rotatable Bonds
5
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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