Molecule

ID:36096

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₄
Molecular Mass
265.2652
Exact Mass
265.10625598
Charge
0
InChI
InChI=1S/C12H15N3O4/c1-17-8-5-6-4-7(12(16)15-13)14-9(6)11(19-3)10(8)18-2/h4-5,14H,13H2,1-3H3,(H,15,16)
InChIKey
FVZOTMXXWIEWDF-UHFFFAOYSA-N
Canonic Smiles
COc1cc2cc([nH]c2c(c1OC)OC)C(=O)NN
Isomeric Smiles
[nH]1c(cc2c1c(c(c(c2)OC)OC)OC)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.761113
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.072034955
LogD (pH = 7.4)
0.07312897
Log P
0.07315974
Molar Refractivity
69.9741
Polarizability
27.374582
Polar Surface Area
98.6
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
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Molecule Details
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References
Bioactivity
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