Molecule

ID:115992

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂S
Molecular Mass
276.35404
Exact Mass
276.09324876
Charge
0
InChI
InChI=1S/C14H16N2O2S/c1-8(2)10-4-3-5-11-12(10)15-14(19-11)16-6-9(7-16)13(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKey
JRLHPQALTCDTEN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1sc2c(n1)c(ccc2)C(C)C
Isomeric Smiles
c1(nc2c(s1)cccc2C(C)C)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.5191984
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6023586
LogD (pH = 7.4)
0.83571064
Log P
3.4949803
Molar Refractivity
74.0933
Polarizability
29.342812
Polar Surface Area
53.43
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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