Molecule

ID:14035

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂S
Molecular Mass
230.32866
Exact Mass
230.08776946
Charge
0
InChI
InChI=1S/C13H14N2S/c14-13-15-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,15)
InChIKey
ULKFNJBNISYXTB-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)CC(CC2)c1ccccc1
Isomeric Smiles
c12c(CCC(C1)c1ccccc1)nc(s2)N
Calculated Properties
JChem
Acid pKa
17.741922
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1774254
LogD (pH = 7.4)
3.3637688
Log P
3.3667953
Molar Refractivity
67.0802
Polarizability
25.219833
Polar Surface Area
38.91
Rotatable Bonds
1
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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