Geometry & MOs

Info

ID:	186712
PubChem CID:	77472013
Reduced:	ISO4N6C27H35 (1)
Stoich.:	ABC4D6E27F35 (1)
Weight, g/mol:	252.04563
ΔH_f, kcal/mol:	-75.3
Dipole, Da:	9.73
IP(EA), eV:	-8.43(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylbenzoic acid

Drug info:

PubChemData

Smile

CCC(CC)NS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2I)NC3=C(C=C(C=C3)OC4CCN(C4)C)OC

DOS

IR

Vibrations