Molecule

ID:31765

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄
Molecular Mass
259.25732
Exact Mass
259.0844579
Charge
0
InChI
InChI=1S/C14H13NO4/c1-18-12-7-4-6-11(14(16)17)13(12)19-9-10-5-2-3-8-15-10/h2-8H,9H2,1H3,(H,16,17)
InChIKey
HYCWVGFPFTZSDP-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OCc1ccccn1)C(=O)O
Isomeric Smiles
c1(c(OCc2ncccc2)c(OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2985194
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.10405809
LogD (pH = 7.4)
-1.4743245
Log P
1.0869333
Molar Refractivity
68.1741
Polarizability
26.406115
Polar Surface Area
68.65
Rotatable Bonds
5
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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