Molecule

ID:45071

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-10-7-5-4-6(9(12)14-3)8(11-7)13-2/h4-5H,1-3H3,(H,10,11)
InChIKey
KHJXMKQYEBDPJC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1OC)NC
Isomeric Smiles
c1(c(nc(cc1)NC)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2618508
LogD (pH = 7.4)
1.2630569
Log P
1.2630723
Molar Refractivity
53.2104
Polarizability
19.406898
Polar Surface Area
60.45
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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