11-BROMOVINCAMINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AYN5T18K5R
EPA CompTox DTXSID701024133

Structure

InChI Key WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Smiles CC[C@@]12CCCN3CCc4c([C@H]13)n(c5cc(Br)ccc45)[C@](O)(C2)C(=O)OC.OC(=O)C=CC(O)=O
InChI
InChI=1S/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/t18-,20+,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25Br1N2O3
Molecular Weight 432.1
AlogP 3.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.7
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 57475-17-9
NORMAN SUSDAT
FDA SRS AYN5T18K5R
CONTENTS