Molecule

ID:37675

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-6-4-3-5-8(7(6)2)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
InChIKey
XMVLYJCDWHLCGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC(=O)C(=O)O)cccc1C
Isomeric Smiles
C(=O)(Nc1c(c(ccc1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.047338
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.2249603
LogD (pH = 7.4)
-1.2717403
Log P
2.1973932
Molar Refractivity
52.7983
Polarizability
19.283731
Polar Surface Area
66.4
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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