Molecule
ID:28649
General Information
Molecular Formula
C₇H₇N₃S
Molecular Mass
165.21558
Exact Mass
165.03606824
Charge
0
InChI
InChI=1S/C7H7N3S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,8H2,(H2,9,10)
InChIKey
JHRMJWGBGBDNJE-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cccc2N
Isomeric Smiles
n1c(sc2c1c(N)ccc2)N
Calculated Properties
JChem
Acid pKa
18.207651
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0335711
LogD (pH = 7.4)
1.1383402
Log P
1.1398698
Molar Refractivity
46.0028
Polarizability
17.873379
Polar Surface Area
64.93
Rotatable Bonds
0
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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