Geometry & MOs

Info

ID:	67728
PubChem CID:	46507043
Reduced:	ClSO2N3H18C22 (1)
Stoich.:	ABC2D3E18F22 (1)
Weight, g/mol:	528.150112
ΔH_f, kcal/mol:	12.68
Dipole, Da:	5.3
IP(EA), eV:	-8.68(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C2=NC3=CC=CC=C3N=C2NCC4=CC=CC=C4Cl

DOS

IR

Vibrations