Molecule

ID:115144

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₄
Molecular Mass
327.33458
Exact Mass
327.12190604
Charge
0
InChI
InChI=1S/C17H17N3O4/c1-23-13-6-5-11(10-14(13)24-2)7-9-20-16(21)15-12(19-17(20)22)4-3-8-18-15/h3-6,8,10H,7,9H2,1-2H3,(H,19,22)
InChIKey
IUCNTTOLPFOUAJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC)CCn1c(=O)[nH]c2c(c1=O)nccc2
Isomeric Smiles
n1(c(=O)[nH]c2c(c1=O)nccc2)CCc1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
10.759198
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4865885
LogD (pH = 7.4)
2.4864128
Log P
2.4865932
Molar Refractivity
88.4379
Polarizability
32.93844
Polar Surface Area
80.76
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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