Molecule

ID:128368

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3
InChIKey
XDEZOLVDJWWXRG-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1ccc2c(c1)OCO2)N
Isomeric Smiles
CC(N)C(=O)c1ccc2OCOc2c1
Calculated Properties
JChem
Acid pKa
18.651646
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2127937
LogD (pH = 7.4)
0.41642752
Log P
0.7987612
Molar Refractivity
50.0813
Polarizability
19.907158
Polar Surface Area
61.55
Rotatable Bonds
2
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
References
Bioactivity
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