Molecule

ID:76284

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₅
Molecular Mass
254.23926
Exact Mass
254.09027156
Charge
0
InChI
InChI=1S/C9H12N2O.C2H2O4/c1-2-8(6-10-3-1)9-7-11-4-5-12-9;3-1(4)2(5)6/h1-3,6,9,11H,4-5,7H2;(H,3,4)(H,5,6)
InChIKey
KVZMAWBINOBYMY-UHFFFAOYSA-N
Canonic Smiles
C1COC(CN1)c1cccnc1.OC(=O)C(=O)O
Isomeric Smiles
O=C(O)C(=O)O.N1CC(c2cccnc2)OCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2327847
LogD (pH = 7.4)
-0.50241303
Log P
0.15518884
Molar Refractivity
45.8938
Polarizability
18.277193
Polar Surface Area
34.15
Rotatable Bonds
2
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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