Molecule

ID:103207

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O₆
Molecular Mass
306.231
Exact Mass
306.06003406
Charge
0
InChI
InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3
InChIKey
QPYAUURPGVXHFK-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CC(=O)N1c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N(C)C
Isomeric Smiles
CN(C)c1c(cc(cc1[N+](=O)[O-])N1C(=O)C=CC1=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
1.233743
LogD (pH = 7.4)
1.2337438
Log P
1.2337438
Molar Refractivity
77.1037
Polarizability
26.810432
Polar Surface Area
132.26
Rotatable Bonds
4
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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