Molecule

ID:51339

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₂S
Molecular Mass
302.39132
Exact Mass
302.10889883
Charge
0
InChI
InChI=1S/C16H18N2O2S/c17-11-15(12-4-2-1-3-5-12)6-8-16(9-7-15)18-13(10-21-16)14(19)20/h1-5,13,18H,6-10H2,(H,19,20)
InChIKey
XQDKVOAYAUWBNV-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCC2(CC1)SCC(N2)C(=O)O)c1ccccc1
Isomeric Smiles
N1C(C(=O)O)CSC21CCC(C#N)(CC2)c1ccccc1
Calculated Properties
JChem
Acid pKa
1.0577562
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.14804828
LogD (pH = 7.4)
0.1404382
Log P
0.14808728
Molar Refractivity
82.053
Polarizability
32.234947
Polar Surface Area
73.12
Rotatable Bonds
2
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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