Geometry & MOs

Info

ID:	132177
PubChem CID:	51315745
Reduced:	SO2N3C21H29 (1)
Stoich.:	AB2C3D21E29 (1)
Weight, g/mol:	347.232125
ΔH_f, kcal/mol:	-74.77
Dipole, Da:	6.6
IP(EA), eV:	-8.57(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCCN(CC1)C(=O)CN2CCN(CC2)C(=O)C3CC4=CC=CC=C4S3

DOS

IR

Vibrations