Molecule

ID:78434

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂S
Molecular Mass
152.21682
Exact Mass
152.04081927
Charge
0
InChI
InChI=1S/C7H8N2S/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
InChIKey
ZKWTUTBIHCNCKU-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=S)N
Isomeric Smiles
NC(=S)c1cc(ccc1)N
Calculated Properties
JChem
Acid pKa
12.810823
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.8735769
LogD (pH = 7.4)
0.88468784
Log P
0.88482976
Molar Refractivity
47.8277
Polarizability
17.689455
Polar Surface Area
52.04
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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