Molecule

ID:114517

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c14-10-4-3-8(9-2-1-7-17-9)12-13(10)6-5-11(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
NFIJPSQGZGIBHV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(ccc1=O)c1ccco1
Isomeric Smiles
n1n(c(=O)ccc1c1occc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.151684
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0057129
LogD (pH = 7.4)
-2.706941
Log P
0.35880134
Molar Refractivity
58.775
Polarizability
21.682734
Polar Surface Area
83.11
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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