Geometry & MOs

Info

ID:	358300
PubChem CID:	127295845
Reduced:	O2N3C9H14 (2)
Stoich.:	A2B3C9D14 (2)
Weight, g/mol:	342.172562
ΔH_f, kcal/mol:	-135.25
Dipole, Da:	3.76
IP(EA), eV:	-9.43(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1,4-thiazepane-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NOC(=N1)C2CCN(CC2)C(=O)NCCC(=O)N3CCN(CC3)C(=O)C

DOS

IR

Vibrations