Molecule

ID:36472

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂S
Molecular Mass
232.34454
Exact Mass
232.10341952
Charge
0
InChI
InChI=1S/C13H16N2S/c1-10-4-6-11(7-5-10)15-9-8-13(2,3)14-12(15)16/h4-9H,1-3H3,(H,14,16)
InChIKey
BWCPFEKTOZGNFA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1ccc(cc1)C)(C)C)S
Calculated Properties
JChem
Acid pKa
6.9917707
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7761507
LogD (pH = 7.4)
3.5249875
Log P
3.8950126
Molar Refractivity
72.3552
Polarizability
27.134647
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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