Molecule

ID:117884

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃S
Molecular Mass
167.23146
Exact Mass
167.0517183
Charge
0
InChI
InChI=1S/C7H9N3S/c1-5-3-2-4-6(9-5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)
InChIKey
LEWSYNYKTYXRHP-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)NC(=S)N
Isomeric Smiles
N(C(=S)N)c1nc(ccc1)C
Calculated Properties
JChem
Acid pKa
10.962922
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.2685988
LogD (pH = 7.4)
1.2752354
Log P
1.2754354
Molar Refractivity
50.3367
Polarizability
18.744305
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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