Molecule
ID:119772
General Information
Molecular Formula
C₁₅H₁₆N₄O₃
Molecular Mass
300.31254
Exact Mass
300.12224039
Charge
0
InChI
InChI=1S/C15H16N4O3/c1-22-10-2-3-12-11(6-10)9(8-17-12)4-5-19-13(16)7-14(20)18-15(19)21/h2-3,6-8,17H,4-5,16H2,1H3,(H,18,20,21)
InChIKey
ZXMAHGZEAHKOMM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)CCn1c(N)cc(=O)[nH]c1=O
Isomeric Smiles
n1(c(=O)[nH]c(=O)cc1N)CCc1c2c([nH]c1)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
9.668328
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.8195859
LogD (pH = 7.4)
0.81907976
Log P
0.8214108
Molar Refractivity
90.7193
Polarizability
31.681337
Polar Surface Area
100.45
Rotatable Bonds
4
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
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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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