Molecule

ID:116707

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂S
Molecular Mass
230.32866
Exact Mass
230.08776946
Charge
0
InChI
InChI=1S/C13H14N2S/c1-3-8-15-12(9-14-13(15)16)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,14,16)
InChIKey
NJZZOWKNVPTPFP-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)ncc1c1ccc(cc1)C
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)CC=C
Calculated Properties
JChem
Acid pKa
8.41718
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5540476
LogD (pH = 7.4)
3.6278238
Log P
3.6678066
Molar Refractivity
70.6102
Polarizability
28.274403
Polar Surface Area
17.82
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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