Molecule

ID:136284

General Information
Structure
Molecular Formula
C₈H₁₅N₃O₂
Molecular Mass
185.2236
Exact Mass
185.11642674
Charge
0
InChI
InChI=1S/C6H11N2.C2H5NO2/c1-3-8-5-4-7(2)6-8;3-1-2(4)5/h4-6H,3H2,1-2H3;1,3H2,(H,4,5)/q+1;/p-1
InChIKey
DVTRRYWFKKZCIE-UHFFFAOYSA-M
Canonic Smiles
CCn1cc[n+](c1)C.NCC(=O)[O-]
Isomeric Smiles
CCn1cc[n+](c1)C.C(C(=O)[O-])N
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
-3.1130686
LogD (pH = 7.4)
-3.1130686
Log P
-3.1130686
Molar Refractivity
33.6013
Polarizability
12.75589
Polar Surface Area
8.81
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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