Molecule

ID:10936

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃S
Molecular Mass
265.3281
Exact Mass
265.07726435
Charge
0
InChI
InChI=1S/C13H15NO3S/c15-12(8-18-9-13(16)17)14-7-3-5-10-4-1-2-6-11(10)14/h1-2,4,6H,3,5,7-9H2,(H,16,17)
InChIKey
WKUGHBQRVZVCHZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCC(=O)N1CCCc2c1cccc2
Isomeric Smiles
N1(c2c(CCC1)cccc2)C(=O)CSCC(=O)O
Calculated Properties
Provided by Enamine
CLogP
1.75
H Donor
1
Polar Surface Area
57.61
Rotatable Bonds
4
JChem
Log P
1.34
LogD (pH = 7.4)
-1.79
LogD (pH = 5.5)
-0.13
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Polar Surface Area
57.61
Molar Refractivity
70
Polarizability
27.91
Acid pKa
4.05
Lipinski's Rule of Five
true
LOG S
-3.04
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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