Geometry & MOs

Info

ID:	299299
PubChem CID:	117682527
Reduced:	F3N3O3H18C22 (1)
Stoich.:	A3B3C3D18E22 (1)
Weight, g/mol:	443.145676
ΔH_f, kcal/mol:	-197.2
Dipole, Da:	9.62
IP(EA), eV:	-9.06(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3aS,7aS)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-methylphenyl] formate

Drug info:

PubChemData

Smile

C1CC[C@H]2[C@H](C1)N(C(=O)N2C3=CC(=C(C=C3)C#N)C(F)(F)F)C4=CC=C(C=C4)OC=O

DOS

IR

Vibrations