Geometry & MOs

Info

ID:	337248
PubChem CID:	127256813
Reduced:	ClN2S2O4H24C25 (1)
Stoich.:	AB2C2D4E24F25 (1)
Weight, g/mol:	457.14607
ΔH_f, kcal/mol:	-111.19
Dipole, Da:	1.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.942517
Charge, e:	0

Chem-info

IUPAC name:

(Z)-but-2-enedioic acid;3-[2-(dimethylamino)ethoxy]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

Drug info:

PubChemData

Smile

CC/C(=C\C1=[N+](C2=CC=CC=C2S1)CCC(=O)O)/C=C/3\N(C4=C(S3)C=CC(=C4)Cl)CCC(=O)O

DOS

IR

Vibrations