Molecule

ID:118610

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂S
Molecular Mass
264.34334
Exact Mass
264.09324876
Charge
0
InChI
InChI=1S/C13H16N2O2S/c1-16-8-7-15-12(9-14-13(15)18)10-3-5-11(17-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,18)
InChIKey
VFAZUDZHTZDPKV-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(=S)[nH]cc1c1ccc(cc1)OC
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccc(cc1)OC)CCOC
Calculated Properties
JChem
Acid pKa
10.231694
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8389208
LogD (pH = 7.4)
1.838337
Log P
1.8389282
Molar Refractivity
76.422
Polarizability
29.396038
Polar Surface Area
33.73
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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