Molecule
ID:120551
General Information
Molecular Formula
C₁₅H₁₃N₃S
Molecular Mass
267.34882
Exact Mass
267.08301843
Charge
0
InChI
InChI=1S/C15H13N3S/c1-3-10-9(2)11(8-16)14-17-12-6-4-5-7-13(12)18(14)15(10)19/h4-7,19H,3H2,1-2H3
InChIKey
NPRRJFACKVHMDG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)c(CC)c(n2c1nc1c2cccc1)S
Isomeric Smiles
n12c(c(c(c(c1S)CC)C)C#N)nc1c2cccc1
Calculated Properties
JChem
Acid pKa
6.210003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5232565
LogD (pH = 7.4)
2.6453052
Log P
3.4497263
Molar Refractivity
79.5602
Polarizability
31.083506
Polar Surface Area
41.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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