Molecule

ID:41831

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅S
Molecular Mass
243.28766
Exact Mass
243.05786631
Charge
0
InChI
InChI=1S/C11H9N5S/c12-10-14-11-13-6-5-8(16(11)15-10)3-4-9-2-1-7-17-9/h1-7H,(H2,12,15)/b4-3+
InChIKey
LNGIJABQYBEVQT-ONEGZZNKSA-N
Canonic Smiles
Nc1nn2c(n1)nccc2/C=C/c1cccs1
Isomeric Smiles
c12nc(nn1c(/C=C/c1sccc1)ccn2)N
Calculated Properties
JChem
Acid pKa
14.83596
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2351103
LogD (pH = 7.4)
2.2351358
Log P
2.2351363
Molar Refractivity
80.4735
Polarizability
24.505344
Polar Surface Area
69.1
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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