Molecule

ID:36465

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂S
Molecular Mass
246.37112
Exact Mass
246.11906959
Charge
0
InChI
InChI=1S/C14H18N2S/c1-10-5-6-12(11(2)9-10)16-8-7-14(3,4)15-13(16)17/h5-9H,1-4H3,(H,15,17)
InChIKey
FWENJOCAPTWUDS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)N1C=CC(N=C1S)(C)C
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
7.032376
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2398677
LogD (pH = 7.4)
4.0807185
Log P
4.4014373
Molar Refractivity
77.3964
Polarizability
28.901152
Polar Surface Area
15.6
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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