Molecule

ID:117619

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-10-3-4-11(2)14-13(10)18-15(19-14)17-9-12-5-7-16-8-6-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
IJSDQACLNUYYAM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1sc(n2)NCc1ccncc1)C
Isomeric Smiles
n1c(sc2c1c(ccc2C)C)NCc1ccncc1
Calculated Properties
JChem
Acid pKa
15.298997
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.676748
LogD (pH = 7.4)
3.8022945
Log P
3.8041434
Molar Refractivity
79.3339
Polarizability
30.820875
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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