Molecule
ID:43009
General Information
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-8(2)10(12)11-9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H,11,12)
InChIKey
IJSVVICYGLOZHA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C)C)Nc1ccccc1
Isomeric Smiles
C(=O)(Nc1ccccc1)C(=C)C
Calculated Properties
JChem
Acid pKa
14.468607
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3627996
LogD (pH = 7.4)
2.3627996
Log P
2.3627996
Molar Refractivity
49.9258
Polarizability
18.657421
Polar Surface Area
29.1
Rotatable Bonds
2
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
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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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