Molecule
ID:117883
General Information
Molecular Formula
C₇H₉N₃S
Molecular Mass
167.23146
Exact Mass
167.0517183
Charge
0
InChI
InChI=1S/C7H9N3S/c1-5-2-3-9-6(4-5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)
InChIKey
ALLBLAKJCNRLLS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(NC(=S)N)ncc1
Isomeric Smiles
N(C(=S)N)c1nccc(c1)C
Calculated Properties
JChem
Acid pKa
10.9527025
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.6500223
LogD (pH = 7.4)
1.6572758
Log P
1.6574867
Molar Refractivity
50.7864
Polarizability
18.742485
Polar Surface Area
50.94
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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