Molecule

ID:79383

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-3-16-11(15)8-4-7(5-12)9(13)6(2)10(8)14/h4,14H,3,13H2,1-2H3
InChIKey
AREVECVPDJASFB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C#N)c(c(c1O)C)N
Isomeric Smiles
N#Cc1cc(c(c(c1N)C)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.595822
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2202055
LogD (pH = 7.4)
2.1939485
Log P
2.220557
Molar Refractivity
60.276
Polarizability
21.972864
Polar Surface Area
96.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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