Molecule

ID:79914

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,12H,2,10H2,1H3
InChIKey
GTOIQUKRGYQXBK-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1O)N
Isomeric Smiles
O=C(c1ccc(cc1O)N)CC
Calculated Properties
JChem
Acid pKa
10.334657
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.748285
LogD (pH = 7.4)
1.7484287
Log P
1.748938
Molar Refractivity
47.769
Polarizability
17.651432
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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