Geometry & MOs

Info

ID:	220992
PubChem CID:	85248149
Reduced:	ON6H10C12 (1)
Stoich.:	AB6C10D12 (1)
Weight, g/mol:	256.131074
ΔH_f, kcal/mol:	112.85
Dipole, Da:	5.36
IP(EA), eV:	-9.11(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid

Drug info:

PubChemData

Smile

C=C1C2=C(N=C(N(C2=O)N)NC3=CC=CC=C3)N=N1

DOS

IR

Vibrations