Geometry & MOs

Info

ID:	132175
PubChem CID:	51315740
Reduced:	OSN4C20H24 (1)
Stoich.:	ABC4D20E24 (1)
Weight, g/mol:	381.193153
ΔH_f, kcal/mol:	22.99
Dipole, Da:	5.88
IP(EA), eV:	-9.02(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C1=NN=C2N1C=CC=C2)NC(=O)CSC3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations