Geometry & MOs

Info

ID:	379459
PubChem CID:	134420438
Reduced:	OH15C27 (4)
Stoich.:	AB15C27 (4)
Weight, g/mol:	242.141913
ΔH_f, kcal/mol:	339.32
Dipole, Da:	3.44
IP(EA), eV:	-8.29(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-(C-benzyl-N-methylcarbonimidoyl)cyclohex-2-en-1-one

Drug info:

Smile

C1=CC=C(C=C1)C2=CC3=C(C4=CC=CC=C4C(=C3C=C2)C5=CC6=C(C=C5)OC7=CC8=CC=CC=C8C=C76)C9=CC1=C(C=C9)OC2=C1C=C1C=CC=C(C1=C2)C1=CC=CC2=CC3=C(C=C21)OC1=C3C=C(C=C1)C1=C2C=CC(=CC2=C(C2=CC=CC=C21)C1=CC2=C(C=C1)OC1=CC3=CC=CC=C3C=C12)C1=CC2=CC=CC=C2C=C1

DOS

IR

Vibrations