Molecule
ID:28175
General Information
Molecular Formula
C₈H₁₂N₄O₃
Molecular Mass
212.20588
Exact Mass
212.09094026
Charge
0
InChI
InChI=1S/C8H12N4O3/c9-6-7(11-15-10-6)12-3-1-5(2-4-12)8(13)14/h5H,1-4H2,(H2,9,10)(H,13,14)
InChIKey
RVSSGTNKDAFAQT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nonc1N
Isomeric Smiles
c1(c(non1)N)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.9682927
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4367152
LogD (pH = 7.4)
-3.073741
Log P
0.10323471
Molar Refractivity
54.5665
Polarizability
18.75934
Polar Surface Area
105.48
Rotatable Bonds
2
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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