Molecule

ID:51358

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-16-10-4-7(12(15)17-2)3-9-11(10)18-8(5-13)6-14-9/h3-4,8,14H,6H2,1-2H3
InChIKey
RXJTWAFCDQAWFT-UHFFFAOYSA-N
Canonic Smiles
N#CC1CNc2c(O1)c(OC)cc(c2)C(=O)OC
Isomeric Smiles
c12c(NCC(O1)C#N)cc(C(=O)OC)cc2OC
Calculated Properties
JChem
Acid pKa
15.7723875
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.71018887
LogD (pH = 7.4)
0.7105177
Log P
0.7105219
Molar Refractivity
64.0437
Polarizability
23.81057
Polar Surface Area
80.58
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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