Molecule
ID:42435
General Information
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3,(H,11,12)
InChIKey
WOMVICAMAQURRN-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)N)C(=O)O
Isomeric Smiles
C(=O)(C(c1ccc(N)cc1)C)O
Calculated Properties
JChem
Acid pKa
3.498526
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.27041823
LogD (pH = 7.4)
-1.301145
Log P
0.47394663
Molar Refractivity
46.6405
Polarizability
17.504381
Polar Surface Area
63.32
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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