Molecule

ID:101100

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey
XWYHWMDBIRZPFG-UHFFFAOYSA-N
Canonic Smiles
CN1CCOc2c1ccc(c2)C(=O)O
Isomeric Smiles
c12c(cc(C(=O)O)cc2)OCCN1C
Calculated Properties
JChem
Acid pKa
4.4798293
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.35119423
LogD (pH = 7.4)
-1.4155891
Log P
1.4096764
Molar Refractivity
52.237
Polarizability
19.299244
Polar Surface Area
49.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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