Molecule

ID:57878

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-2-4-8(5-3-1)11-9-10-6-7-12-9/h1-5H,6-7H2,(H,10,11)
InChIKey
NNRDYOXKIWFNPP-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)NC1=NCCS1
Isomeric Smiles
S1C(=NCC1)Nc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4583595
LogD (pH = 7.4)
2.3494895
Log P
2.390004
Molar Refractivity
54.0283
Polarizability
20.077631
Polar Surface Area
24.39
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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