Molecule

ID:124531

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c14-10-6-8-4-2-1-3-5-9(8)12-13(10)7-11(15)16/h6H,1-5,7H2,(H,15,16)
InChIKey
PBSUVJYSLPPULE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc2CCCCCc2cc1=O
Isomeric Smiles
n1(nc2c(cc1=O)CCCCC2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8778236
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.70081776
LogD (pH = 7.4)
-2.2986476
Log P
0.9262595
Molar Refractivity
57.8025
Polarizability
21.80788
Polar Surface Area
69.97
Rotatable Bonds
2
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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