Molecule

ID:30739

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-12-8-4-3-5-10(15-2)7(8)6-9(12)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKey
IYZATCSNWKJWIC-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1cc(n2C)C(=O)O
Isomeric Smiles
c1(n(c2c(c1)c(OC)ccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4165204
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3561713
LogD (pH = 7.4)
-1.6830837
Log P
1.7155967
Molar Refractivity
55.6381
Polarizability
22.14308
Polar Surface Area
51.46
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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