Molecule

ID:31501

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-16-7-10-12-8-4-2-3-5-9(8)13(10)6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
NTTDZZIBJZGVJX-UHFFFAOYSA-N
Canonic Smiles
COCc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)COC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8337002
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.59029025
LogD (pH = 7.4)
-2.2130616
Log P
0.03056939
Molar Refractivity
56.8439
Polarizability
23.211235
Polar Surface Area
64.35
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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