Molecule

ID:115600

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₃
Molecular Mass
297.3086
Exact Mass
297.11134136
Charge
0
InChI
InChI=1S/C16H15N3O3/c1-2-8-18-9-12-14(13(10-18)16(21)22)17-19(15(12)20)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,21,22)
InChIKey
RKAIQZFHMHMAEQ-UHFFFAOYSA-N
Canonic Smiles
CCCn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
Isomeric Smiles
c12c(c(cn(c2)CCC)C(=O)O)nn(c1=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.01522
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.742887
LogD (pH = 7.4)
-0.91208124
Log P
2.2388084
Molar Refractivity
81.2859
Polarizability
30.390594
Polar Surface Area
73.21
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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