Molecule

ID:90514

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3
InChIKey
TWLLPUMZVVGILS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1N
Isomeric Smiles
O(C(=O)c1c(cccc1)N)CC
Calculated Properties
JChem
Acid pKa
19.39876
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1544092
LogD (pH = 7.4)
2.1546023
Log P
2.1546047
Molar Refractivity
47.5323
Polarizability
17.730812
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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