Molecule

ID:78299

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h2-4H,5,10H2,1H3,(H,11,12)
InChIKey
LTCIAYCHYFURKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)C)N
Isomeric Smiles
O=C(Cc1cc(c(cc1)N)C)O
Calculated Properties
JChem
Acid pKa
3.5614433
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3608688
LogD (pH = 7.4)
-1.2704289
Log P
0.61384994
Molar Refractivity
47.1072
Polarizability
17.429047
Polar Surface Area
63.32
Rotatable Bonds
2
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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