Geometry & MOs

Info

ID:	70963
PubChem CID:	48414108
Reduced:	O3N5C16H19 (1)
Stoich.:	A3B5C16D19 (1)
Weight, g/mol:	321.124405
ΔH_f, kcal/mol:	2.15
Dipole, Da:	7.39
IP(EA), eV:	-8.95(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chloro-2-methylphenoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide

Drug info:

PubChemData

Smile

CC1=C(C=NN1)CNC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

DOS

IR

Vibrations