Geometry & MOs

Info

ID:	151696
PubChem CID:	56269518
Reduced:	ClSN4O4C18H23 (1)
Stoich.:	ABC4D4E18F23 (1)
Weight, g/mol:	454.140783
ΔH_f, kcal/mol:	-93.38
Dipole, Da:	6.07
IP(EA), eV:	-8.53(-0.74)
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-(6-methyl-4-oxo-2-pyridin-4-yl-1H-pyrimidin-5-yl)propanamide

Drug info:

PubChemData

Smile

CC1=NOC(=C1CCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C)Cl

DOS

IR

Vibrations