Molecule

ID:65534

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)14-8-4-5-13-10-9(8)16-6-7-17-10/h4-5H,6-7H2,1-3H3,(H,13,14,15)
InChIKey
VFEUNDNJZYOFQT-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccnc2c1OCCO2)OC(C)(C)C
Isomeric Smiles
c1cnc2c(c1NC(=O)OC(C)(C)C)OCCO2
Calculated Properties
JChem
Acid pKa
11.9368305
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7733518
LogD (pH = 7.4)
1.7741029
Log P
1.7741246
Molar Refractivity
65.4642
Polarizability
24.910353
Polar Surface Area
69.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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