Geometry & MOs

Info

ID:	413309
PubChem CID:	135086257
Reduced:	NH16C21 (1)
Stoich.:	AB16C21 (1)
Weight, g/mol:	248.104859
ΔH_f, kcal/mol:	90.95
Dipole, Da:	2.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.199901
Charge, e:	0

Chem-info

IUPAC name:

(1-methoxy-1-oxohex-2-en-2-yl) benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=CC=CC=C3C(=[NH+]2)C4=CC=CC=C4

DOS

IR

Vibrations