Geometry & MOs

Info

ID:	231380
PubChem CID:	87573588
Reduced:	O6N9C51H65 (1)
Stoich.:	A6B9C51D65 (1)
Weight, g/mol:	176.970749
ΔH_f, kcal/mol:	-194.44
Dipole, Da:	7.54
IP(EA), eV:	-8.96(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

formonitrile;trifluoromethanesulfonic acid

Drug info:

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5CCC(CC5)C6=CC=CC=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations