Molecule

ID:111527

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂N₃O₁₀P
Molecular Mass
461.275741
Exact Mass
461.02603023
Charge
0
InChI
InChI=1S/C18H12N3O10P/c22-19(23)13-1-7-16(8-2-13)29-32(28,30-17-9-3-14(4-10-17)20(24)25)31-18-11-5-15(6-12-18)21(26)27/h1-12H
InChIKey
RZSPPBDBWOJRII-UHFFFAOYSA-N
Canonic Smiles
O=P(Oc1ccc(cc1)[N+](=O)[O-])(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(OP(=O)(Oc2ccc(cc2)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-])cc1
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
4.907606
LogD (pH = 7.4)
4.907606
Log P
4.907606
Molar Refractivity
109.4057
Polarizability
40.72226
Polar Surface Area
182.22
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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