Geometry & MOs

Info

ID:	230486
PubChem CID:	87571030
Reduced:	O6N9C52H63 (1)
Stoich.:	A6B9C52D63 (1)
Weight, g/mol:	220.131074
ΔH_f, kcal/mol:	-157.83
Dipole, Da:	8.43
IP(EA), eV:	-8.22(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl acetate;2-methoxypentanoic acid

Drug info:

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)[C@@H]4CC[C@H](N4C5=CC=C(C=C5)C6CC6)C7=CC=C(C=C7)C8=CN=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations