Molecule

ID:36471

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂S
Molecular Mass
232.34454
Exact Mass
232.10341952
Charge
0
InChI
InChI=1S/C13H16N2S/c1-10-5-4-6-11(9-10)15-8-7-13(2,3)14-12(15)16/h4-9H,1-3H3,(H,14,16)
InChIKey
YHORUKGGDHDXQP-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1cc(ccc1)C)(C)C)S
Calculated Properties
JChem
Lipinski's Rule of Five
true
Acid pKa
6.986704
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8155758
LogD (pH = 7.4)
3.5038373
Log P
3.8975036
Molar Refractivity
72.3552
Polarizability
27.13537
Polar Surface Area
15.6
Rotatable Bonds
1
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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