Geometry & MOs

Info

ID:	347118
PubChem CID:	127271622
Reduced:	ClN3O3C19H26 (1)
Stoich.:	AB3C3D19E26 (1)
Weight, g/mol:	238.168128
ΔH_f, kcal/mol:	-110.2
Dipole, Da:	3.97
IP(EA), eV:	-8.16(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)N2CCC(C2)NC(=O)N3CCOC4C3CCC4

DOS

IR

Vibrations