Molecule

ID:116648

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂S
Molecular Mass
232.34454
Exact Mass
232.10341952
Charge
0
InChI
InChI=1S/C13H16N2S/c1-3-10-6-5-7-11(4-2)12(10)15-9-8-14-13(15)16/h5-9H,3-4H2,1-2H3,(H,14,16)
InChIKey
JLVAHHHCJOGSLZ-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1n1ccnc1S)CC
Isomeric Smiles
n1(c(ncc1)S)c1c(cccc1CC)CC
Calculated Properties
JChem
Acid pKa
8.418605
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8533154
LogD (pH = 7.4)
3.9431782
Log P
3.9837
Molar Refractivity
80.7739
Polarizability
27.724812
Polar Surface Area
17.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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