Geometry & MOs

Info

ID:	156398
PubChem CID:	56370448
Reduced:	O2N6C27H34 (1)
Stoich.:	A2B6C27D34 (1)
Weight, g/mol:	457.176834
ΔH_f, kcal/mol:	-50.63
Dipole, Da:	6.91
IP(EA), eV:	-7.91(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C2C(=N1)N3CCCCCC3=N2)C(=O)NC(C)CC(=O)NC4=CC(=CC=C4)N5CCCC5

DOS

IR

Vibrations