Geometry & MOs

Info

ID:	393307
PubChem CID:	135020061
Reduced:	Br2O6N7H27C34 (1)
Stoich.:	A2B6C7D27E34 (1)
Weight, g/mol:	122.073165
ΔH_f, kcal/mol:	32.15
Dipole, Da:	5.0
IP(EA), eV:	-8.81(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-(3-ethylcyclopenta-2,4-dien-1-ylidene)methanol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Br)/C(=N/NC4=C([C@@]5(C6=C(C=CC(=C6)Br)N(C5=O)CC7=CC=C(C=C7)OC)NN4)[N+](=O)[O-])/C2=O

DOS

IR

Vibrations