Molecule

ID:34746

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11(15)7-3-5-9-8-4-1-2-6-10(8)13-12(9)16/h1-2,4,6,9H,3,5,7H2,(H,13,16)(H,14,15)
InChIKey
CDVWMZQPMYOBJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC1C(=O)Nc2c1cccc2
Isomeric Smiles
C1(=O)Nc2c(C1CCCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
4.243919
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3512889
LogD (pH = 7.4)
-1.374598
Log P
1.6285007
Molar Refractivity
59.6278
Polarizability
22.376856
Polar Surface Area
66.4
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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