Molecule

ID:14656

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKey
AUVZLBBKIYHBIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2CCCCc2[nH]c1=O
Isomeric Smiles
c12c([nH]c(=O)c(c1)C(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
4.1032867
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8577024
LogD (pH = 7.4)
-2.5439844
Log P
0.5529041
Molar Refractivity
51.5435
Polarizability
18.980392
Polar Surface Area
66.4
Rotatable Bonds
1
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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