Geometry & MOs

Info

ID:	244013
PubChem CID:	99309284
Reduced:	BrO3N4C21H25 (1)
Stoich.:	AB3C4D21E25 (1)
Weight, g/mol:	462.213027
ΔH_f, kcal/mol:	-54.84
Dipole, Da:	7.78
IP(EA), eV:	-8.99(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]butanamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CC(=O)N2CCC(CC2)NC(=O)C3=NNC(=C3Br)C4CC4

DOS

IR

Vibrations