Molecule

ID:43028

General Information
Structure
MolImage
Molecular Formula
C₂₇H₁₉NO₇
Molecular Mass
469.44226
Exact Mass
469.11615195
Charge
0
InChI
InChI=1S/C27H19NO7/c1-32-23-15-18(26(29)33-22-14-8-13-21(17-22)28(30)31)16-24-25(23)35-27(34-24,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17H,1H3
InChIKey
GTHRBSBYHVVDIA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc2c1OC(O2)(c1ccccc1)c1ccccc1)C(=O)Oc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(ccccc1)C1(c2ccccc2)Oc2c(O1)cc(C(=O)Oc1cccc(c1)[N+](=O)[O-])cc2OC
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
6.939258
LogD (pH = 7.4)
6.939258
Log P
6.939258
Molar Refractivity
126.6766
Polarizability
48.501312
Polar Surface Area
99.81
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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