Molecule

ID:26573

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₂S
Molecular Mass
302.39132
Exact Mass
302.10889883
Charge
0
InChI
InChI=1S/C16H18N2O2S/c1-20-11-6-4-5-10(9-11)18-16(19)14-12-7-2-3-8-13(12)21-15(14)17/h4-6,9H,2-3,7-8,17H2,1H3,(H,18,19)
InChIKey
QFNPOLNDQKHYKI-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)c1c(N)sc2c1CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
11.422212
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.2596617
LogD (pH = 7.4)
4.259626
Log P
4.259665
Molar Refractivity
86.4411
Polarizability
31.737768
Polar Surface Area
64.35
Rotatable Bonds
3
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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