Molecule

ID:133134

General Information
Structure
MolImage
Molecular Formula
C₄H₁₂N₂O₆
Molecular Mass
184.14788
Exact Mass
184.06953611
Charge
0
InChI
InChI=1S/C4H11NO3.HNO3/c5-4(1-6,2-7)3-8;2-1(3)4/h6-8H,1-3,5H2;(H,2,3,4)
InChIKey
VEOXUNMAEXSIIT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)O.OCC(CO)(CO)N
Isomeric Smiles
C(C(CO)(CO)N)O.[N+](=O)(O)[O-]
Calculated Properties
JChem
Acid pKa
14.164156
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-5.6058097
LogD (pH = 7.4)
-4.264039
Log P
-2.712229
Molar Refractivity
28.3555
Polarizability
11.566923
Polar Surface Area
86.71
Rotatable Bonds
3
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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