Molecule

ID:36496

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-15(2)8-10-18(14(19)17-15)13-7-3-6-12-11(13)5-4-9-16-12/h3-10H,1-2H3,(H,17,19)
InChIKey
NBLOWQIOSTZQHH-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1cccc2c1cccn2
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c2c(nccc2)ccc1
Calculated Properties
JChem
Acid pKa
6.8514752
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.531951
LogD (pH = 7.4)
3.0430393
Log P
3.5890596
Molar Refractivity
81.2353
Polarizability
32.018585
Polar Surface Area
28.49
Rotatable Bonds
1
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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