Molecule

ID:28149

General Information
Structure
Molecular Formula
C₁₅H₁₈N₂O₂S
Molecular Mass
290.38062
Exact Mass
290.10889883
Charge
0
InChI
InChI=1S/C15H18N2O2S/c18-14(19)10-17-13-9-5-4-8-12(13)16-15(17)20-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)
InChIKey
CWUCHOMHJQWEGP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(SC2CCCCC2)nc2c1cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)SC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.6282935
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4843535
LogD (pH = 7.4)
0.80404323
Log P
3.2875807
Molar Refractivity
79.2946
Polarizability
32.222385
Polar Surface Area
55.12
Rotatable Bonds
4
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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