Geometry & MOs

Info

ID:	139479
PubChem CID:	52539397
Reduced:	F3N3C16H18 (1)
Stoich.:	A3B3C16D18 (1)
Weight, g/mol:	337.168281
ΔH_f, kcal/mol:	-115.85
Dipole, Da:	3.91
IP(EA), eV:	-9.01(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-(2-chloro-5-methylphenoxy)-1-(4-cyclopropyl-1,4-diazepan-4-ium-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)[C@H](C)N(C)C2=NC=CC(=N2)C(F)(F)F)C

DOS

IR

Vibrations