Molecule

ID:116708

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-10-3-5-11(6-4-10)12-9-14-13(17)15(12)7-8-16-2/h3-6,9H,7-8H2,1-2H3,(H,14,17)
InChIKey
UPDJCKRWRZDJNI-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(S)ncc1c1ccc(cc1)C
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)CCOC
Calculated Properties
JChem
Acid pKa
8.328543
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.772541
LogD (pH = 7.4)
2.8413506
Log P
2.8895814
Molar Refractivity
72.491
Polarizability
29.068907
Polar Surface Area
27.05
Rotatable Bonds
4
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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