Molecule

ID:120538

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃S
Molecular Mass
281.3754
Exact Mass
281.0986685
Charge
0
InChI
InChI=1S/C16H15N3S/c17-16-19-18-15(20-16)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,17,19)
InChIKey
MBAWYSQPIPBCDW-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CC(c1ccccc1)c1ccccc1
Isomeric Smiles
s1c(nnc1CC(c1ccccc1)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
14.989594
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4263916
LogD (pH = 7.4)
3.4264119
Log P
3.4264123
Molar Refractivity
83.9701
Polarizability
31.081839
Polar Surface Area
51.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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