Geometry & MOs

Info

ID:	313808
PubChem CID:	126617875
Reduced:	BrN4C20H30 (1)
Stoich.:	AB4C20D30 (1)
Weight, g/mol:	315.027391
ΔH_f, kcal/mol:	72.58
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126787
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chloro-2-isocyanatophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

Drug info:

PubChemData

Smile

C1CN2CCN3CCC[N+]4(C3C2N(C1)CC4)CC5=CC=C(C=C5)CBr

DOS

IR

Vibrations