Molecule
ID:45617
General Information
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c10-8(7-2-1-3-11-7)12-6-4-9-5-6/h1-3,6,9H,4-5H2
InChIKey
QBTRJFZEMREZSV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)OC1CNC1
Isomeric Smiles
C(=O)(c1occc1)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1512587
LogD (pH = 7.4)
-0.44491765
Log P
0.5608081
Molar Refractivity
40.8998
Polarizability
16.159098
Polar Surface Area
51.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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