Molecule

ID:33790

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c1-4-10-9(11(12(15)16)14-18-10)5-8-6(2)13-17-7(8)3/h4-5H2,1-3H3,(H,15,16)
InChIKey
DPORKVGKYHVVCP-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(c1Cc1c(C)noc1C)C(=O)O
Isomeric Smiles
c1(c(Cc2c(onc2C)C)c(on1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.694817
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.08265109
LogD (pH = 7.4)
-1.4186474
Log P
1.8905791
Molar Refractivity
64.9783
Polarizability
23.274055
Polar Surface Area
89.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
Navigation
4-[(3,5-Dimethylisoxazol-4-yl)methyl]-5-ethylisoxazole-3-carboxylic acid|4-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-ethyl-1,2-oxazole-3-carboxylic acid|4-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-ethyl-1,2-o... | Molfinder