Geometry & MOs

Info

ID:	233151
PubChem CID:	87692610
Reduced:	KO2N3C17H17 (1)
Stoich.:	AB2C3D17E17 (1)
Weight, g/mol:	738.00798
ΔH_f, kcal/mol:	39.78
Dipole, Da:	15.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.228244
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,5-dichlorophenyl)sulfonyl-[6-ethyl-1-(6-methylpyridazin-3-yl)indol-5-yl]amino]acetic acid;3-iodo-6-methylpyridazine

Drug info:

PubChemData

Smile

CC1=NN(C(=C1/C=C/C=O)N2C=CC3=C2C=CC(=C3)OC)C.[K]

DOS

IR

Vibrations