Molecule

ID:14098

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄S
Molecular Mass
242.2996
Exact Mass
242.06261734
Charge
0
InChI
InChI=1S/C12H10N4S/c1-2-7-16-9-6-4-3-5-8(9)10-11(16)13-12(17)15-14-10/h2-6H,1,7H2,(H,13,15,17)
InChIKey
DOVCOZLCUCPOIE-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c2nc(S)nnc2c2c1cccc2
Isomeric Smiles
c12c(c3c(n1CC=C)cccc3)nnc(n2)S
Calculated Properties
JChem
Acid pKa
9.759201
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6678092
LogD (pH = 7.4)
2.6660128
Log P
2.667837
Molar Refractivity
71.5956
Polarizability
28.112265
Polar Surface Area
43.6
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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