Molecule

ID:44048

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-13-10(12)7-2-3-8-9(6-7)14-5-4-11-8/h2-3,6,11H,4-5H2,1H3
InChIKey
QHAIQLAFSPRIGM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)OCCN2
Isomeric Smiles
C(=O)(c1cc2c(NCCO2)cc1)OC
Calculated Properties
JChem
Acid pKa
17.042213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1189408
LogD (pH = 7.4)
1.1202875
Log P
1.1203047
Molar Refractivity
52.7713
Polarizability
19.54407
Polar Surface Area
47.56
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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