Molecule

ID:117002

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-12-6-7-13(11(12)16)9-4-2-8(3-5-9)10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
YUFVAODJXAAQBU-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(C1=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
C1(=O)N(CCN1C)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.1216507
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.71821004
LogD (pH = 7.4)
-2.4103174
Log P
0.6748868
Molar Refractivity
57.7942
Polarizability
21.674202
Polar Surface Area
60.85
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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