Molecule

ID:116324

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-10-5-6-13-14(11(10)2)18-15(19-13)17-9-12-4-3-7-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
BCSLLUULHUYBNR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1C)nc(s2)NCc1cccnc1
Isomeric Smiles
n1c(sc2c1c(c(cc2)C)C)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.892748
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7178247
LogD (pH = 7.4)
3.802953
Log P
3.8041434
Molar Refractivity
79.3339
Polarizability
30.81993
Polar Surface Area
37.81
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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