Molecule
ID:123621
General Information
Molecular Formula
C₁₆H₂₀N₄O₃
Molecular Mass
316.355
Exact Mass
316.15354052
Charge
0
InChI
InChI=1S/C16H20N4O3/c21-14(5-3-6-15(22)23)19-10-7-12(8-11-19)16-18-17-13-4-1-2-9-20(13)16/h1-2,4,9,12H,3,5-8,10-11H2,(H,22,23)
InChIKey
XHBDYEGFRZRQHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)N1CCC(CC1)c1nnc2n1cccc2
Isomeric Smiles
n12c(nnc1cccc2)C1CCN(C(=O)CCCC(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.446306
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1877371
LogD (pH = 7.4)
-2.9497886
Log P
-0.09488593
Molar Refractivity
86.0851
Polarizability
31.870134
Polar Surface Area
87.8
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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