Geometry & MOs

Info

ID:	415684
PubChem CID:	135088683
Reduced:	NSO6C16H23 (1)
Stoich.:	ABC6D16E23 (1)
Weight, g/mol:	338.13972
ΔH_f, kcal/mol:	-251.92
Dipole, Da:	10.84
IP(EA), eV:	-9.5(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one

Drug info:

PubChemData

Smile

CC(C)C1=CC(=C(C=C1)OC)S(=O)(=O)N2CC[C@@H]([C@H](C2)C(=O)O)O

DOS

IR

Vibrations