Molecule

ID:79803

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀N₄O₇
Molecular Mass
358.2625
Exact Mass
358.05494868
Charge
0
InChI
InChI=1S/C15H10N4O7/c1-16(2)7-3-9-13(11(5-7)18(23)24)14-10(15(9)20)4-8(17(21)22)6-12(14)19(25)26/h3-6H,1-2H3
InChIKey
DWTBMWKUNWRWSF-UHFFFAOYSA-N
Canonic Smiles
CN(c1cc2c(c(c1)[N+](=O)[O-])c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)N(C)C)C(=O)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
18.449606
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
3.0345514
LogD (pH = 7.4)
3.0345745
Log P
3.0345747
Molar Refractivity
92.1144
Polarizability
33.176422
Polar Surface Area
157.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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