Molecule

ID:26609

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂OS
Molecular Mass
286.39192
Exact Mass
286.11398421
Charge
0
InChI
InChI=1S/C16H18N2OS/c17-15-14(12-8-4-5-9-13(12)20-15)16(19)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,17H2,(H,18,19)
InChIKey
ZYOUJZMRHKGFLP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCC2)NCc1ccccc1
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.812491
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.1242394
LogD (pH = 7.4)
4.124241
Log P
4.124241
Molar Refractivity
83.0321
Polarizability
30.862198
Polar Surface Area
55.12
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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