TEROXALENE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R4ZID09918

Structure

InChI Key LRQIJOWDNRNLDY-UHFFFAOYSA-N
Smiles CCC(C)(C)c1ccc(OCCCCCCN2CCN(CC2)c3ccc(C)c(Cl)c3)cc1
InChI
InChI=1S/C28H41ClN2O/c1-5-28(3,4)24-11-14-26(15-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)25-13-10-23(2)27(29)22-25/h10-15,22H,5-9,16-21H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H41Cl1N2O1
Molecular Weight 456.29
AlogP 7.1
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 15.71
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 14728-33-7
NORMAN SUSDAT
FDA SRS R4ZID09918
CONTENTS