Geometry & MOs

Info

ID:	368243
PubChem CID:	127327795
Reduced:	O2S2N5C16H23 (1)
Stoich.:	A2B2C5D16E23 (1)
Weight, g/mol:	390.145868
ΔH_f, kcal/mol:	-36.81
Dipole, Da:	2.16
IP(EA), eV:	-8.9(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CSC(=N1)C(C)(C)NC(=O)NC2=NC(=CS2)CN3CCOCC3

DOS

IR

Vibrations