Molecule

ID:33102

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c13-9-5-2-1-4-8(9)12-10(14)6-3-7-11(15)16/h1-2,4-5,13H,3,6-7H2,(H,12,14)(H,15,16)
InChIKey
NCEVJMUZIPFQSW-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1O)CCCC(=O)O
Isomeric Smiles
N(c1c(O)cccc1)C(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9722881
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.3594988
LogD (pH = 7.4)
-2.0152314
Log P
1.1768223
Molar Refractivity
58.3962
Polarizability
21.911982
Polar Surface Area
86.63
Rotatable Bonds
5
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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