Molecule

ID:53339

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-6(2)13-9-8(5-4-7(3)12-9)10(14)16-11(13)15/h4-6H,1-3H3
InChIKey
ROBFHXYYOJJPTE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(n1)n(C(C)C)c(=O)oc2=O
Isomeric Smiles
c1c(nc2c(c1)c(=O)oc(=O)n2C(C)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6216849
LogD (pH = 7.4)
1.6217122
Log P
1.6217124
Molar Refractivity
56.8577
Polarizability
21.66653
Polar Surface Area
59.5
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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