Geometry & MOs

Info

ID:	89414
PubChem CID:	49961523
Reduced:	SN3C12H17 (1)
Stoich.:	AB3C12D17 (1)
Weight, g/mol:	360.03347
ΔH_f, kcal/mol:	38.69
Dipole, Da:	6.84
IP(EA), eV:	-8.4(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,4-diazepan-1-yl-(3-iodo-4-methoxyphenyl)methanone

Drug info:

PubChemData

Smile

C1CNCCN(C1)C(=S)NC2=CC=CC=C2

DOS

IR

Vibrations