Molecule

ID:72304

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c19-15-16-11-17(13-7-3-1-4-8-13)12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,19)
InChIKey
KTFOZUCIEORERD-UHFFFAOYSA-N
Canonic Smiles
S=C1NCN(CN1c1ccccc1)c1ccccc1
Isomeric Smiles
N1(CN(CNC1=S)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.804339
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8134608
LogD (pH = 7.4)
3.8134594
Log P
3.813464
Molar Refractivity
81.7688
Polarizability
31.60183
Polar Surface Area
18.51
Rotatable Bonds
2
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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