Molecule

ID:26679

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂S
Molecular Mass
256.36594
Exact Mass
256.10341952
Charge
0
InChI
InChI=1S/C15H16N2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)18-15(17)13(14)8-16/h4-7,9H,17H2,1-3H3
InChIKey
NIELXFAAYLXVMB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1c1ccc(cc1)C(C)C)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)C(C)C)C)N)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.484949
LogD (pH = 7.4)
4.484949
Log P
4.484949
Molar Refractivity
77.129
Polarizability
30.134935
Polar Surface Area
49.81
Rotatable Bonds
2
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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