Molecule

ID:11642

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c1-2-4-7(10(13)14)11-9(12)8-5-3-6-15-8/h3,5-7H,2,4H2,1H3,(H,11,12)(H,13,14)
InChIKey
PUKFQEGGUFUFMY-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(=O)O)NC(=O)c1ccco1
Isomeric Smiles
C(=O)(NC(C(=O)O)CCC)c1occc1
Calculated Properties
JChem
Acid pKa
3.7753818
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6043285
LogD (pH = 7.4)
-2.151868
Log P
1.1216475
Molar Refractivity
52.1275
Polarizability
19.871885
Polar Surface Area
79.54
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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