Molecule

ID:127699

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₁₂O₁₄
Molecular Mass
468.16796
Exact Mass
467.99699287
Charge
0
InChI
InChI=1S/C6H4N12O14/c19-5-9(15(25)26)1-2(10(5)16(27)28)8(14(23)24)4-3(7(1)13(21)22)11(17(29)30)6(20)12(4)18(31)32/h1-4H
InChIKey
ZFBXJPJQJKATGM-UHFFFAOYSA-N
Canonic Smiles
O=C1N([N+](=O)[O-])C2C(N1[N+](=O)[O-])N([N+](=O)[O-])C1C(N2[N+](=O)[O-])N([N+](=O)[O-])C(=O)N1[N+](=O)[O-]
Isomeric Smiles
O=C1N([N+](=O)[O-])C2C(N1[N+](=O)[O-])N([N+](=O)[O-])C1C(N2[N+](=O)[O-])N([N+](=O)[O-])C(=O)N1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
17.376917
H Acceptors
20
H Donor
0
LogD (pH = 5.5)
0.13291685
LogD (pH = 7.4)
0.13291685
Log P
0.13291685
Molar Refractivity
85.0456
Polarizability
29.773148
Polar Surface Area
328.5
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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