Molecule

ID:61553

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c1-12-6-4-5(7(11)13-2)9-8(10-6)14-3/h4H,1-3H3
InChIKey
YAJNNHOWKMREOO-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)nc(c1)C(=O)OC
Isomeric Smiles
n1c(nc(cc1OC)C(=O)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1969632
LogD (pH = 7.4)
1.1969638
Log P
1.1969638
Molar Refractivity
47.5615
Polarizability
18.154623
Polar Surface Area
70.54
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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