Molecule

ID:92074

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3
InChIKey
NBFQYHKHPBMJJV-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1ccc(cc1)N
Isomeric Smiles
Nc1ccc(cc1)C(=O)OCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.026249
LogD (pH = 7.4)
2.027116
Log P
2.0271273
Molar Refractivity
52.0563
Polarizability
19.568523
Polar Surface Area
52.32
Rotatable Bonds
4
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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