Geometry & MOs

Info

ID:	382601
PubChem CID:	134973861
Reduced:	YN4O4H26C31 (1)
Stoich.:	AB4C4D26E31 (1)
Weight, g/mol:	520.211055
ΔH_f, kcal/mol:	-8.95
Dipole, Da:	10.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.021060
Charge, e:	0

Chem-info

IUPAC name:

2-[[(3S,4R)-3-[(2-carbamoylphenoxy)methyl]-2,5-diphenyl-3,4-dihydropyrazol-4-yl]methoxy]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NN([C@@H]([C@H]2COC3=CC=CC=C3C(=O)[NH-])COC4=CC=CC=C4C(=O)[NH-])C5=CC=CC=C5.[Y]

DOS

IR

Vibrations