Molecule
ID:118736
General Information
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-10(2)9(12)7-3-5-8(11)6-4-7/h3-6,11H,1-2H3
InChIKey
UJCPSWBVHQROQF-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1ccc(cc1)O)C
Isomeric Smiles
C(=O)(c1ccc(cc1)O)N(C)C
Calculated Properties
JChem
Acid pKa
8.467677
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.96720815
LogD (pH = 7.4)
0.9322536
Log P
0.96767294
Molar Refractivity
46.9107
Polarizability
17.45051
Polar Surface Area
40.54
Rotatable Bonds
1
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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