Geometry & MOs

Info

ID:	200879
PubChem CID:	79457517
Reduced:	INO4C11H12 (1)
Stoich.:	ABC4D11E12 (1)
Weight, g/mol:	353.07389
ΔH_f, kcal/mol:	-127.82
Dipole, Da:	4.7
IP(EA), eV:	-9.79(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)NCCOCC(=O)O)I

DOS

IR

Vibrations