Molecule

ID:76787

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉NO₃S
Molecular Mass
293.38126
Exact Mass
293.10856447
Charge
0
InChI
InChI=1S/C15H19NO3S/c17-14(16-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)15(18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,17)(H,18,19)
InChIKey
RBEKVRXCSVGTIQ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCCCC1)CSc1ccccc1C(=O)O
Isomeric Smiles
S(c1ccccc1C(=O)O)CC(=O)NC1CCCCC1
Calculated Properties
Provided by Enamine
CLogP
2.40
H Donor
2
Polar Surface Area
66.40
Rotatable Bonds
5
JChem
Log P
2.64
LogD (pH = 7.4)
0.04
LogD (pH = 5.5)
1.82
Rotatable Bonds
5
H Donor
2
H Acceptors
3
Polar Surface Area
66.40
Molar Refractivity
80
Polarizability
30.72
Acid pKa
4.74
Lipinski's Rule of Five
true
LOG S
-4.24
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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