Molecule
ID:41788
General Information
Molecular Formula
C₇H₇N₃S
Molecular Mass
165.21558
Exact Mass
165.03606824
Charge
0
InChI
InChI=1S/C7H7N3S/c1-5-4-6(10-9-5)7-8-2-3-11-7/h2-4H,1H3,(H,9,10)
InChIKey
FVYFZVGBLSPSBG-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1)c1nccs1
Isomeric Smiles
c1(n[nH]c(c1)C)c1nccs1
Calculated Properties
JChem
Acid pKa
13.798664
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5463417
LogD (pH = 7.4)
1.5464035
Log P
1.5464045
Molar Refractivity
54.8331
Polarizability
16.975006
Polar Surface Area
41.57
Rotatable Bonds
1
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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