Molecule

ID:11712

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-7-4-3-5-8-12-9(14)6-11(2,10(15)16)13(7)8/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey
DITIYMYKXHWNFI-UHFFFAOYSA-N
Canonic Smiles
O=C1N=c2cccc(n2C(C1)(C)C(=O)O)C
Isomeric Smiles
n12C(CC(=O)N=c1cccc2C)(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9507527
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6270944
LogD (pH = 7.4)
-3.2566183
Log P
-0.06960892
Molar Refractivity
59.2656
Polarizability
21.55862
Polar Surface Area
69.97
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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