Molecule

ID:30404

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
GKRUPQCGSGTQDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(=O)n(c2c1cccc2)C
Isomeric Smiles
c1(=O)n(c2c(n1C)cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.027035
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.53313947
LogD (pH = 7.4)
-2.1929543
Log P
0.95040417
Molar Refractivity
57.0106
Polarizability
21.689371
Polar Surface Area
60.85
Rotatable Bonds
3
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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