Molecule

ID:77101

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3
InChIKey
XRUPROQYVHMNDL-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc2c(s1)cccc2
Isomeric Smiles
s1c2ccccc2nc1CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8432233
LogD (pH = 7.4)
0.886044
Log P
1.744987
Molar Refractivity
49.7037
Polarizability
20.85354
Polar Surface Area
24.92
Rotatable Bonds
2
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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