Geometry & MOs

Info

ID:	159293
PubChem CID:	57269473
Reduced:	SN4O10C23H31 (1)
Stoich.:	AB4C10D23E31 (1)
Weight, g/mol:	385.155705
ΔH_f, kcal/mol:	-386.72
Dipole, Da:	6.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.137064
Charge, e:	0

Chem-info

IUPAC name:

(4-chlorophenyl)-[1,3-dimethyl-5-[(3-propan-2-yloxy-1,6-dihydropyridazin-6-yl)methyl]pyrrol-2-yl]methanone

Drug info:

PubChemData

Smile

CC(C[N+](CC(=O)O)(CC(=O)O)C(C1=CC=CC=C1)N=C=S)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations