Molecule
ID:79076
General Information
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H2,10,11)
InChIKey
ZAUCRONGJXRQRD-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1C(=O)N)OC
Isomeric Smiles
O=C(c1c(cccc1OC)OC)N
Calculated Properties
JChem
Acid pKa
12.921961
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50854355
LogD (pH = 7.4)
0.50854474
Log P
0.50854355
Molar Refractivity
48.0628
Polarizability
18.230291
Polar Surface Area
61.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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