Geometry & MOs

Info

ID:	364308
PubChem CID:	127315407
Reduced:	O2N5C22H31 (1)
Stoich.:	A2B5C22D31 (1)
Weight, g/mol:	276.150764
ΔH_f, kcal/mol:	-52.27
Dipole, Da:	5.18
IP(EA), eV:	-8.65(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one

Drug info:

PubChemData

Smile

CC1CCCCC1OCC(=O)N2CCN(CC2)CC3=NC4=CC=CC=C4C(=N3)N

DOS

IR

Vibrations