Molecule

ID:54803

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₆
Molecular Mass
271.22672
Exact Mass
271.08043515
Charge
0
InChI
InChI=1S/C10H13N3O6/c1-7-11-6-8(13(17)18)12(7)4-5-19-10(16)3-2-9(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKey
APPATXNXXOVPAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)OCCn1c(C)ncc1[N+](=O)[O-]
Isomeric Smiles
c1(n(c(nc1)C)CCOC(=O)CCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4958153
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.3826592
LogD (pH = 7.4)
-3.620558
Log P
-0.6678491
Molar Refractivity
61.2653
Polarizability
23.431513
Polar Surface Area
127.24
Rotatable Bonds
8
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
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References
Bioactivity
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