Geometry & MOs

Info

ID:	349331
PubChem CID:	127275118
Reduced:	SO2N3C19H27 (1)
Stoich.:	AB2C3D19E27 (1)
Weight, g/mol:	268.215078
ΔH_f, kcal/mol:	-61.26
Dipole, Da:	4.28
IP(EA), eV:	-9.08(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1CN(CCCO1)C(C)C(=O)NC2=C(C3=C(S2)CCCCC3)C#N

DOS

IR

Vibrations