XINIDAMINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8IVL8S1U34

Structure

InChI Key WHWIXTDKNBCRAS-UHFFFAOYSA-N
Smiles Cc1ccc(Cn2nc(C(O)=O)c3ccccc23)c(C)c1
InChI
InChI=1S/C17H16N2O2/c1-11-7-8-13(12(2)9-11)10-19-15-6-4-3-5-14(15)16(18-19)17(20)21/h3-9H,10H2,1-2H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16N2O2
Molecular Weight 280.12
AlogP 3.4
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.12
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 50264-78-3
NORMAN SUSDAT
FDA SRS 8IVL8S1U34
CONTENTS