Molecule

ID:115602

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₄
Molecular Mass
327.33458
Exact Mass
327.12190604
Charge
0
InChI
InChI=1S/C17H17N3O4/c1-24-9-5-8-19-10-13-15(14(11-19)17(22)23)18-20(16(13)21)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,22,23)
InChIKey
PZWKYBQHKYFGJU-UHFFFAOYSA-N
Canonic Smiles
COCCCn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
Isomeric Smiles
c12c(c(cn(c2)CCCOC)C(=O)O)nn(c1=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9827344
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.15457176
LogD (pH = 7.4)
-1.7969785
Log P
1.3724624
Molar Refractivity
87.9222
Polarizability
32.94676
Polar Surface Area
82.44
Rotatable Bonds
6
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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