Molecule
ID:42174
General Information
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-6-4-7(2)11(3)9(12)8(6)5-10/h4H,1-3H3
InChIKey
YHNFRZWVZUMYEJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(n(c1=O)C)C
Isomeric Smiles
c1c(n(c(=O)c(c1C)C#N)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.49783057
LogD (pH = 7.4)
0.49783057
Log P
0.49783057
Molar Refractivity
48.0967
Polarizability
17.149618
Polar Surface Area
44.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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