Molecule

ID:58260

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-16-12(15)9-4-6-10(7-5-9)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
InChIKey
DKZFCNDOGOKHQH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)N1CCCC1=O
Isomeric Smiles
N1(C(=O)CCC1)c1ccc(C(=O)OC)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3055022
LogD (pH = 7.4)
1.3055022
Log P
1.3055022
Molar Refractivity
58.9575
Polarizability
22.5974
Polar Surface Area
46.61
Rotatable Bonds
3
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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