Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3067730

Structure

InChI Key LNGCJIMMQCMQFL-UHFFFAOYSA-N
Smiles Nc1ccccc1C(=O)OCCCCCCOc1c(N)c2c(c(O)c1)C(=O)c1ccccc1C2=O
InChI
InChI=1S/C27H26N2O6/c28-19-12-6-5-11-18(19)27(33)35-14-8-2-1-7-13-34-21-15-20(30)22-23(24(21)29)26(32)17-10-4-3-9-16(17)25(22)31/h3-6,9-12,15,30H,1-2,7-8,13-14,28-29H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N2O6
Molecular Weight 474.18
AlogP 4.13
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 141.94
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 32873-14-6
NORMAN SUSDAT
PubChem 118349
ChemSpider 105775.0