Geometry & MOs

Info

ID:	45678
PubChem CID:	10516434
Reduced:	NO2C7H7 (2)
Stoich.:	AB2C7D7 (2)
Weight, g/mol:	274.120509
ΔH_f, kcal/mol:	-44.51
Dipole, Da:	7.67
IP(EA), eV:	-9.76(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-(2-acetyl-3-hydroxycyclohex-2-en-1-yl)-2-hydroxyphenyl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=CC=C1[N+](=O)[O-])OCCC2=NC=C(C=C2)CO

DOS

IR

Vibrations