Molecule

ID:54115

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁N₃O₄
Molecular Mass
259.30214
Exact Mass
259.15320617
Charge
0
InChI
InChI=1S/C9H17N3O2.C2H4O2/c1-2-14-8(13)7-3-5-12(6-4-7)9(10)11;1-2(3)4/h7H,2-6H2,1H3,(H3,10,11);1H3,(H,3,4)
InChIKey
FNECNVHKRNKUKD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.CCOC(=O)C1CCN(CC1)C(=N)N
Isomeric Smiles
CC(=O)O.C1C(CCN(C1)C(=N)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5368865
LogD (pH = 7.4)
-2.535852
Log P
-0.121440895
Molar Refractivity
63.8277
Polarizability
20.384132
Polar Surface Area
79.41
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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