Molecule
ID:37036
General Information
Molecular Formula
C₁₅H₁₁N₃S
Molecular Mass
265.33294
Exact Mass
265.06736837
Charge
0
InChI
InChI=1S/C15H11N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
InChIKey
PESHFZNRQCTMDJ-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]nc(c(n1)c1ccccc1)c1ccccc1
Isomeric Smiles
n1c(c(n[nH]c1=S)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.957859
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7893636
LogD (pH = 7.4)
3.3460283
Log P
3.8037176
Molar Refractivity
80.6205
Polarizability
30.775839
Polar Surface Area
36.75
Rotatable Bonds
2
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
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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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