Molecule

ID:16602

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-10-7-2-3-8-9(6-7)12-5-4-11-8/h2-3,6,10H,4-5H2,1H3
InChIKey
PFIIOMYDQZYTJG-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc2c(c1)OCCO2
Isomeric Smiles
c12c(ccc(c1)NC)OCCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.74990577
LogD (pH = 7.4)
0.95577943
Log P
0.95915645
Molar Refractivity
47.2092
Polarizability
17.61847
Polar Surface Area
30.49
Rotatable Bonds
1
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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