Geometry & MOs

Info

ID:	147124
PubChem CID:	53786777
Reduced:	O4C29H50 (1)
Stoich.:	A4B29C50 (1)
Weight, g/mol:	400.142307
ΔH_f, kcal/mol:	-278.19
Dipole, Da:	3.28
IP(EA), eV:	-10.06(0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6-benzoyloxy-3-cyanopyridin-2-yl) 4-butylbenzoate

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4([C@@]3(CC[C@H](C4)OC(=O)C)C)O)C

DOS

IR

Vibrations