Geometry & MOs

Info

ID:	395703
PubChem CID:	135026284
Reduced:	O2F5H12C28 (2)
Stoich.:	A2B5C12D28 (2)
Weight, g/mol:	236.056133
ΔH_f, kcal/mol:	-311.98
Dipole, Da:	0.63
IP(EA), eV:	-8.6(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrole

Drug info:

Smile

C1=CC=C(C=C1)C2=C(C3=CC4=C(C=C3O2)OC(=C4C5=C(C(=C(C(=C5F)F)F)F)F)C6=CC=CC=C6)C7=C(OC8=CC9=C(C=C87)C(=C(O9)C1=CC=CC=C1)C1=C(C(=C(C(=C1F)F)F)F)F)C1=CC=CC=C1

DOS

IR

Vibrations