Geometry & MOs

Info

ID:	267351
PubChem CID:	103581954
Reduced:	ClN2O2C16H23 (1)
Stoich.:	AB2C2D16E23 (1)
Weight, g/mol:	221.060742
ΔH_f, kcal/mol:	-97.66
Dipole, Da:	6.85
IP(EA), eV:	-8.6(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-but-3-ynyl-2-chloro-4-methylbenzamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(=O)N2CCN(CC2)CC(C)(C)O)Cl

DOS

IR

Vibrations