Molecule

ID:58868

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-10-7-4-8-13(10)11(12(15)16)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2,(H,15,16)
InChIKey
JEZXSMOLJOXBRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1CCCC1=O)c1ccccc1
Isomeric Smiles
C(=O)(C(c1ccccc1)N1C(=O)CCC1)O
Calculated Properties
JChem
Acid pKa
3.8297756
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6149649
LogD (pH = 7.4)
-2.1899762
Log P
1.0584794
Molar Refractivity
57.5971
Polarizability
22.38761
Polar Surface Area
57.61
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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