Molecule

ID:102020

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-13-7-4-6(5-10-12)8(14-2)11-9(7)15-3/h4-5,12H,1-3H3/b10-5+
InChIKey
CNEKLFYQSNZQJD-BJMVGYQFSA-N
Canonic Smiles
O/N=C/c1cc(OC)c(nc1OC)OC
Isomeric Smiles
c1(c(nc(c(c1)OC)OC)OC)/C=N/O
Calculated Properties
JChem
Acid pKa
8.775311
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1932055
LogD (pH = 7.4)
1.1756067
Log P
1.1934568
Molar Refractivity
54.3234
Polarizability
20.333223
Polar Surface Area
73.17
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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