Molecule

ID:37670

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-6-3-7(2)5-8(4-6)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
InChIKey
YAYQBMCWKKCSDG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1cc(C)cc(c1)C
Isomeric Smiles
C(=O)(C(=O)O)Nc1cc(cc(c1)C)C
Calculated Properties
JChem
Acid pKa
3.0401292
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.23004586
LogD (pH = 7.4)
-1.2724552
Log P
2.1973932
Molar Refractivity
52.7983
Polarizability
19.283346
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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