Molecule

ID:34896

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₃
Molecular Mass
311.33518
Exact Mass
311.12699142
Charge
0
InChI
InChI=1S/C17H17N3O3/c1-10-4-6-13(7-5-10)20-17-16(12(3)18-20)11(2)8-14(21)19(17)9-15(22)23/h4-8H,9H2,1-3H3,(H,22,23)
InChIKey
HKLAVRMIDPGHCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(=O)cc(c2c1n(nc2C)c1ccc(cc1)C)C
Isomeric Smiles
c12n(c(=O)cc(c2c(nn1c1ccc(cc1)C)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8107722
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3666574
LogD (pH = 7.4)
-1.198933
Log P
2.0584874
Molar Refractivity
86.0094
Polarizability
32.795963
Polar Surface Area
75.43
Rotatable Bonds
3
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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