Molecule

ID:39849

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-12-7-3-4-8(13-2)9(10)6(7)5-11/h3-5H,10H2,1-2H3
InChIKey
QKEMEAAMUKZVAR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1N)C=O)OC
Isomeric Smiles
c1(c(c(ccc1OC)OC)N)C=O
Calculated Properties
JChem
Acid pKa
17.916262
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1911838
LogD (pH = 7.4)
1.191476
Log P
1.1914797
Molar Refractivity
50.2688
Polarizability
18.424908
Polar Surface Area
61.55
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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