Geometry & MOs

Info

ID:	82797
PubChem CID:	49856549
Reduced:	O3C26H44 (1)
Stoich.:	A3B26C44 (1)
Weight, g/mol:	388.05349
ΔH_f, kcal/mol:	-198.76
Dipole, Da:	3.56
IP(EA), eV:	-8.86(0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5R)-6-[(4-bromophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1[C@@H](CC(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C)CCC[C@H](C)O)C)C[C@H]1O)O

DOS

IR

Vibrations