Molecule

ID:41407

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)
InChIKey
YDPWBCYJZWQKDD-UHFFFAOYSA-N
Canonic Smiles
Sc1ccccc1C1=NCCN1
Isomeric Smiles
C1(=NCCN1)c1c(S)cccc1
Calculated Properties
JChem
Acid pKa
4.058062
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6595834
LogD (pH = 7.4)
1.6746792
Log P
1.6745204
Molar Refractivity
53.0277
Polarizability
20.020031
Polar Surface Area
24.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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