Geometry & MOs

Info

ID:	394978
PubChem CID:	135024346
Reduced:	N3C27H31 (1)
Stoich.:	A3B27C31 (1)
Weight, g/mol:	282.183109
ΔH_f, kcal/mol:	102.79
Dipole, Da:	3.12
IP(EA), eV:	-8.46(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R)-2-[(1R,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate

Drug info:

PubChemData

Smile

C1CN(/C=C\CN(C1NCC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations