Molecule

ID:13601

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c10-8(12)7-5-3-1-2-4-6(5)13-9(7)11/h1-4,11H2,(H2,10,12)
InChIKey
FFAKFORHXDNYEN-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)sc2c1CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)N
Calculated Properties
JChem
Acid pKa
15.380823
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1760914
LogD (pH = 7.4)
2.1760917
Log P
2.1760917
Molar Refractivity
53.5228
Polarizability
19.475174
Polar Surface Area
69.11
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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