Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30196122

Structure

InChI Key NXJYCYCMVZPFCC-UHFFFAOYSA-N
Smiles Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)C(=O)Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2c(N)c3c(cc2)C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C44H24N4O8/c45-35-27(15-13-25-31(35)39(51)21-9-3-1-7-19(21)37(25)49)43(55)47-29-17-18-30(34-33(29)41(53)23-11-5-6-12-24(23)42(34)54)48-44(56)28-16-14-26-32(36(28)46)40(52)22-10-4-2-8-20(22)38(26)50/h1-18H,45-46H2,(H,47,55)(H,48,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H24N4O8
Molecular Weight 736.16
AlogP 6.45
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 219.64
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 4430-70-0
NORMAN SUSDAT
PubChem 5359160
ChemSpider 4514187.0