Geometry & MOs

Info

ID:	322215
PubChem CID:	126669227
Reduced:	O4F5N6C70H75 (1)
Stoich.:	A4B5C6D70E75 (1)
Weight, g/mol:	285.101445
ΔH_f, kcal/mol:	-340.31
Dipole, Da:	6.97
IP(EA), eV:	-7.99(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzonitrile

Drug info:

Smile

CC1=CCC2=C(C=C(C=C12)NC(=O)C3CCCN([C@H]3C4=CC=C(C=C4)NC5CCC[C@@H]5C(F)(F)F)C(=O)C6=C(C=CC=C6F)C)C7CCN(C7)C8=CC=CC(=C8)[C@H]9C(CCCN9C(=O)C1=C(C=CC=C1F)C)C(=O)NC1=CC=CC(=C1)C(C)(C)C

DOS

IR

Vibrations