Geometry & MOs

Info

ID:

427164

PubChem CID:

135155823

Reduced:

F4O4N5H33C35 (1)

Stoich.:

A4B4C5D33E35 (1)

Weight, g/mol:

646.267937

ΔHf, kcal/mol:

-287.07

Dipole, Da:

6.23

IP(EA), eV:

 -9.72(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-5-(4-fluorophenyl)-5-(3-methylbutyl)-3-[[3-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazol-4-one

Drug info:

PubChemData

Smile

CC(C)CCC1(C(=O)N(C(=N1)N)CC2=CC(=C(C=C2)C(F)(F)F)C(=O)N3C[C@@H]4C(=O)NC(=O)[C@@]4(C3)C5=CC=CC=C5)C6=CC=C(C=C6)F

DOS

IR

Vibrations