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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4065280

Structure

InChI Key AJDUTMFFZHIJEM-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1c(cccc1)C2=O)c1ccc(cc1)c1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C54H32N4O6/c59-49-39-7-1-3-9-41(39)51(61)47-43(49)11-5-13-45(47)55-53(63)35-19-15-31(16-20-35)33-23-27-37(28-24-33)57-58-38-29-25-34(26-30-38)32-17-21-36(22-18-32)54(64)56-46-14-6-12-44-48(46)52(62)42-10-4-2-8-40(42)50(44)60/h1-30H,(H,55,63)(H,56,64)/b58-57+

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H32N4O6
Molecular Weight 832.23
AlogP 11.49
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 151.2
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 12227-50-8
NORMAN SUSDAT
PubChem 16130922
ChemSpider 17287638.0
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