Molecule

ID:117886

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃S
Molecular Mass
167.23146
Exact Mass
167.0517183
Charge
0
InChI
InChI=1S/C7H9N3S/c1-5-2-3-6(9-4-5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)
InChIKey
GEYNPFWKKUCREI-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cn1)C
Isomeric Smiles
N(C(=S)N)c1ncc(cc1)C
Calculated Properties
JChem
Acid pKa
11.0362
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.6541835
LogD (pH = 7.4)
1.6573491
Log P
1.6574867
Molar Refractivity
50.7864
Polarizability
18.7437
Polar Surface Area
50.94
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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