Geometry & MOs

Info

ID:	141111
PubChem CID:	52820609
Reduced:	BrO2N3C18H26 (1)
Stoich.:	AB2C3D18E26 (1)
Weight, g/mol:	396.12866
ΔH_f, kcal/mol:	-89.92
Dipole, Da:	5.51
IP(EA), eV:	-8.96(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)Br)N2CCC(CC2)C(=O)NC(C)C

DOS

IR

Vibrations