Molecule
ID:43022
General Information
Molecular Formula
C₈H₁₃N₃O₂
Molecular Mass
183.20772
Exact Mass
183.10077667
Charge
0
InChI
InChI=1S/C8H13N3O2/c1-3-10-6(9)5-7(12)11(4-2)8(10)13/h5H,3-4,9H2,1-2H3
InChIKey
WPEWOBMDJKQYJK-UHFFFAOYSA-N
Canonic Smiles
CCn1c(N)cc(=O)n(c1=O)CC
Isomeric Smiles
c1(=O)n(c(cc(=O)n1CC)N)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19726893
LogD (pH = 7.4)
-0.19554433
Log P
-0.19552231
Molar Refractivity
58.1959
Polarizability
18.106443
Polar Surface Area
66.64
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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