Geometry & MOs

Info

ID:	366777
PubChem CID:	127320314
Reduced:	SO3N5C15H25 (1)
Stoich.:	AB3C5D15E25 (1)
Weight, g/mol:	343.192963
ΔH_f, kcal/mol:	-98.15
Dipole, Da:	2.22
IP(EA), eV:	-8.96(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CCCN(CC1)C(=O)CN2CCN(CC2)S(=O)(=O)C3=CN=CN3

DOS

IR

Vibrations