Molecule

ID:21779

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,5-6H,3-4,7-8H2,(H,15,16)
InChIKey
QCEUWPGTKKABMR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)N1CCCC1
Isomeric Smiles
C(=O)(c1c(C(=O)O)cccc1)N1CCCC1
Calculated Properties
JChem
Acid pKa
3.656608
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.50614655
LogD (pH = 7.4)
-1.9878364
Log P
1.3346186
Molar Refractivity
59.727
Polarizability
22.155502
Polar Surface Area
57.61
Rotatable Bonds
2
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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