Geometry & MOs

Info

ID:	132924
PubChem CID:	51447468
Reduced:	N2O7H23C26 (1)
Stoich.:	A2B7C23D26 (1)
Weight, g/mol:	400.178693
ΔH_f, kcal/mol:	-95.28
Dipole, Da:	6.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790868
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[4-(2-methoxyphenyl)-5-methyl-1,2-dihydropyrazol-3-ylidene]-3-[(2-methylphenyl)methoxy]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1=CC(=NO1)N2[C@H](C(=C(C3=CC=C(C=C3)OCC=C)[O-])C(=O)C2=O)C4=C(C(=CC=C4)OC)OC

DOS

IR

Vibrations