Molecule

ID:54271

General Information
Structure
Molecular Formula
C₇H₁₅N₃O₃
Molecular Mass
189.2123
Exact Mass
189.11134136
Charge
0
InChI
InChI=1S/C5H11N3O.C2H4O2/c6-5(7)8-1-3-9-4-2-8;1-2(3)4/h1-4H2,(H3,6,7);1H3,(H,3,4)
InChIKey
WZTUWDZSUZKXKG-UHFFFAOYSA-N
Canonic Smiles
NC(=N)N1CCOCC1.CC(=O)O
Isomeric Smiles
C1OCCN(C1)C(=N)N.CC(=O)O
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.3311896
LogD (pH = 7.4)
-3.329383
Log P
-0.915754
Molar Refractivity
45.0026
Polarizability
12.943
Polar Surface Area
62.34
Rotatable Bonds
0
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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