Molecule

ID:54820

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-2-17-13(16)11-10(14)8-6-7-4-3-5-9(7)15-12(8)18-11/h6H,2-5,14H2,1H3
InChIKey
OIUVBEVNLBCGLH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1N)cc1c(n2)CCC1
Isomeric Smiles
s1c2nc3c(CCC3)cc2c(N)c1C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1943872
LogD (pH = 7.4)
3.1944592
Log P
3.1944602
Molar Refractivity
70.9096
Polarizability
26.997835
Polar Surface Area
65.21
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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