Molecule

ID:60003

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-2-3-10-6-9(4-5-14-10)13-15-11(8-18-13)7-12(16)17/h4-6,8H,2-3,7H2,1H3,(H,16,17)
InChIKey
AHNMUQOPDXXTHV-UHFFFAOYSA-N
Canonic Smiles
CCCc1nccc(c1)c1scc(n1)CC(=O)O
Isomeric Smiles
n1c(scc1CC(=O)O)c1cc(ncc1)CCC
Calculated Properties
JChem
Acid pKa
4.341177
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3601564
LogD (pH = 7.4)
-0.32956108
Log P
2.26769
Molar Refractivity
78.9661
Polarizability
27.136024
Polar Surface Area
63.08
Rotatable Bonds
5
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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