Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10885380

Structure

InChI Key VQAMMCDORCXCDR-UHFFFAOYSA-N
Smiles O=C1OC2(C=3C=NN(C=4C=CC=CC4)C3OC5=CC(=CC=C52)N(CC)CC)C=6C=CC=CC16
InChI
InChI=1/C27H23N3O3/c1-3-29(4-2)19-14-15-22-24(16-19)32-25-23(17-28-30(25)18-10-6-5-7-11-18)27(22)21-13-9-8-12-20(21)26(31)33-27/h5-17H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H23N3O3
Molecular Weight 437.17
AlogP 5.29
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 56.59
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 27116-62-7
NORMAN SUSDAT