Geometry & MOs

Info

ID:	424396
PubChem CID:	135122534
Reduced:	ClOSN4F5H6C15 (1)
Stoich.:	ABCD4E5F6G15 (1)
Weight, g/mol:	537.295119
ΔH_f, kcal/mol:	-185.78
Dipole, Da:	7.81
IP(EA), eV:	-9.54(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-(piperazine-1-carbonyl)benzoate

Drug info:

PubChemData

Smile

C1=CC(=C(N=C1)C(F)(F)F)C(=O)NC2=NC(=NS2)C3=C(C=CC(=C3Cl)F)F

DOS

IR

Vibrations