Molecule

ID:131900

General Information
Structure
MolImage
Molecular Formula
C₅₆H₃₂AlClN₈O₄
Molecular Mass
943.339018
Exact Mass
942.20504285
Charge
0
InChI
InChI=1S/C56H32N8O4.Al.ClH/c1-5-17-33(18-6-1)65-41-29-13-25-37-45(41)53-57-49(37)62-54-47-39(27-15-31-43(47)67-35-21-9-3-10-22-35)51(59-54)64-56-48-40(28-16-32-44(48)68-36-23-11-4-12-24-36)52(60-56)63-55-46-38(50(58-55)61-53)26-14-30-42(46)66-34-19-7-2-8-20-34;;/h1-32H;;1H/q-2;+3;/p-1
InChIKey
UWEWHPDBQHLHSQ-UHFFFAOYSA-M
Canonic Smiles
Cl[Al]1n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2Oc2ccccc2)c2c1c(ccc2)Oc1ccccc1)c1c5c(ccc1)Oc1ccccc1)c1c4c(ccc1)Oc1ccccc1
Isomeric Smiles
c1ccc(cc1)Oc1cccc2c1c1N=C3N=C(N=c4c5cccc(c5c5=NC6=NC(=Nc2n1[Al](n45)Cl)c1c6cccc1Oc1ccccc1)Oc1ccccc1)c1c3cccc1Oc1ccccc1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
12.813298
LogD (pH = 7.4)
12.8133
Log P
12.8133
Molar Refractivity
268.0523
Polarizability
106.9896
Polar Surface Area
124.12
Rotatable Bonds
8
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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