Molecule

ID:113846

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-7-4-2-3-5-8(7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
InChIKey
PDTAPBCSMRZOLO-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)N(C(=O)N1)c1ccccc1C
Isomeric Smiles
N1(C(=O)NC(=O)CC1=O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
3.6826174
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6675054
LogD (pH = 7.4)
-1.9268332
Log P
1.1240128
Molar Refractivity
55.6903
Polarizability
21.258438
Polar Surface Area
66.48
Rotatable Bonds
1
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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