Molecule

ID:16995

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3,11H2,1H3
InChIKey
IYNHYCZHYHZGMW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc2OCCOc2cc1N
Isomeric Smiles
c12c(cc(c(c1)C(=O)C)N)OCCO2
Calculated Properties
JChem
Acid pKa
16.249025
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8644756
LogD (pH = 7.4)
0.86509204
Log P
0.8650999
Molar Refractivity
52.1186
Polarizability
19.537579
Polar Surface Area
61.55
Rotatable Bonds
1
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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