Molecule

ID:43202

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-16-10(14)8-2-4-9(5-3-8)13-7-6-12-11(13)15/h2-5H,6-7H2,1H3,(H,12,15)
InChIKey
JJEJWKYMXZCGPN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)N1CCNC1=O
Isomeric Smiles
C1(=O)N(c2ccc(C(=O)OC)cc2)CCN1
Calculated Properties
JChem
Acid pKa
15.584986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7971048
LogD (pH = 7.4)
0.7971048
Log P
0.7971048
Molar Refractivity
57.6666
Polarizability
21.916765
Polar Surface Area
58.64
Rotatable Bonds
3
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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