Molecule
ID:121717
General Information
Molecular Formula
C₁₄H₁₇N₃O₄
Molecular Mass
291.30248
Exact Mass
291.12190604
Charge
0
InChI
InChI=1S/C14H17N3O4/c1-20-10-4-3-9(7-11(10)21-2)5-6-17-12(15)8-13(18)16-14(17)19/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,19)
InChIKey
IQRPFYUBJZSLRA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)CCn1c(N)cc(=O)[nH]c1=O
Isomeric Smiles
n1(c(=O)[nH]c(=O)cc1N)CCc1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
9.668329
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5631526
LogD (pH = 7.4)
0.5626465
Log P
0.5649775
Molar Refractivity
86.096
Polarizability
29.05671
Polar Surface Area
93.89
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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