Molecule

ID:26519

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂S
Molecular Mass
246.37112
Exact Mass
246.11906959
Charge
0
InChI
InChI=1S/C14H18N2S/c1-9(2)8-11-4-6-12(7-5-11)13-10(3)17-14(15)16-13/h4-7,9H,8H2,1-3H3,(H2,15,16)
InChIKey
JAWTYNQXXKBFTF-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)c1nc(sc1C)N)C
Isomeric Smiles
n1c(c(sc1N)C)c1ccc(cc1)CC(C)C
Calculated Properties
JChem
Acid pKa
17.669619
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8037963
LogD (pH = 7.4)
4.8551784
Log P
4.855877
Molar Refractivity
74.0524
Polarizability
29.2568
Polar Surface Area
38.91
Rotatable Bonds
3
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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