Molecule
ID:39779
General Information
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-5-6-3-1-2-4-7(6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKey
JNKLQFHXYCVOQX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1NC(=S)N
Isomeric Smiles
C(=S)(Nc1c(cccc1)C#N)N
Calculated Properties
JChem
Acid pKa
7.8759627
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.6216435
LogD (pH = 7.4)
1.5053202
Log P
1.6233764
Molar Refractivity
53.3102
Polarizability
19.70791
Polar Surface Area
61.84
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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