Geometry & MOs

Info

ID:	1232
PubChem CID:	4022
Reduced:	ClN2O2C14H18 (1)
Stoich.:	AB2C2D14E18 (1)
Weight, g/mol:	281.105681
ΔH_f, kcal/mol:	-2.8
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.778051
Charge, e:	1

Chem-info

IUPAC name:

4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium

Drug info:

PubChemData

Smile

C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl

DOS

IR

Vibrations