Molecule

ID:116290

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂S
Molecular Mass
254.35006
Exact Mass
254.08776946
Charge
0
InChI
InChI=1S/C15H14N2S/c1-11-6-5-9-13-14(11)17-15(18-13)16-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,16,17)
InChIKey
PYSYVADBDWLFGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc(s2)NCc1ccccc1
Isomeric Smiles
n1c(sc2c1c(ccc2)C)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.9024315
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5031314
LogD (pH = 7.4)
4.5083275
Log P
4.5083942
Molar Refractivity
76.4496
Polarizability
29.985039
Polar Surface Area
24.92
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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