Molecule

ID:123839

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c15-11(16)9-1-3-10(4-2-9)13-12(17)14-5-7-18-8-6-14/h1-4H,5-8H2,(H,13,17)(H,15,16)
InChIKey
QBNBAQKFLJURAM-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(N1CCOCC1)Nc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.1393576
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.61239153
LogD (pH = 7.4)
-2.3099418
Log P
0.76384526
Molar Refractivity
65.7218
Polarizability
24.241047
Polar Surface Area
78.87
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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