Geometry & MOs

Info

ID:	438611
PubChem CID:	135228355
Reduced:	N5O7C39H67 (1)
Stoich.:	A5B7C39D67 (1)
Weight, g/mol:	282.157957
ΔH_f, kcal/mol:	-355.35
Dipole, Da:	6.57
IP(EA), eV:	-8.8(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoic acid

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H]([C@H](C)C(=O)N[C@@H](C)[C@@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC

DOS

IR

Vibrations