Geometry & MOs

Info

ID:	79563
PubChem CID:	49829511
Reduced:	ClFOSN5C20H22 (1)
Stoich.:	ABCDE5F20G22 (1)
Weight, g/mol:	443.161184
ΔH_f, kcal/mol:	14.4
Dipole, Da:	3.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.889908
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(3-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undecane-9-carboxylate

Drug info:

PubChemData

Smile

CC(C1=NN=C(N1C2=CC=C(C=C2)F)SCC(=O)NC3=CC=C(C=C3)Cl)[NH+](C)C

DOS

IR

Vibrations