Molecule

ID:41829

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₅S
Molecular Mass
217.25038
Exact Mass
217.04221625
Charge
0
InChI
InChI=1S/C9H7N5S/c10-8-12-9-11-4-3-6(14(9)13-8)7-2-1-5-15-7/h1-5H,(H2,10,13)
InChIKey
OOOMCZWDEQGXMD-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(n1)nccc2c1cccs1
Isomeric Smiles
n12c(nc(n2)N)nccc1c1sccc1
Calculated Properties
JChem
Acid pKa
14.825464
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4067653
LogD (pH = 7.4)
1.4067869
Log P
1.4067872
Molar Refractivity
70.1549
Polarizability
22.262636
Polar Surface Area
69.1
Rotatable Bonds
1
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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