Molecule
ID:31451
General Information
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-3-13-9-6-5-8(11(15)16)7-10(9)14(4-2)12(13)17/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKey
AXWFSVGZVPJGKV-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=O)n(c2c1cc(cc2)C(=O)O)CC
Isomeric Smiles
c1(=O)n(c2c(n1CC)ccc(c2)C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.9780388
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.076029465
LogD (pH = 7.4)
-1.5649236
Log P
1.606607
Molar Refractivity
62.98
Polarizability
23.490719
Polar Surface Area
60.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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