Molecule

ID:42831

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3
InChIKey
LNRPHCWGORQWPI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1N)C(=O)C
Isomeric Smiles
c1(cc(c(cc1)N)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
16.453775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.54283017
LogD (pH = 7.4)
0.5442776
Log P
0.5442961
Molar Refractivity
47.6244
Polarizability
17.721594
Polar Surface Area
52.32
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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