Geometry & MOs

Info

ID:	388914
PubChem CID:	134990589
Reduced:	NO25C49H89 (1)
Stoich.:	AB25C49D89 (1)
Weight, g/mol:	289.167794
ΔH_f, kcal/mol:	-1205.42
Dipole, Da:	11.7
IP(EA), eV:	-9.02(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-cyano-5-(3-methoxyphenyl)heptanoate

Drug info:

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(C1C(C(C(C(O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O

DOS

IR

Vibrations