Geometry & MOs

Info

ID:	313801
PubChem CID:	126617861
Reduced:	SN14O15C58H92 (1)
Stoich.:	AB14C15D58E92 (1)
Weight, g/mol:	247.144653
ΔH_f, kcal/mol:	-599.75
Dipole, Da:	5.91
IP(EA), eV:	-8.64(0.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-1-ethyl-1-(2-formylphenyl)pyrrolidin-1-ium-2-carboxamide

Drug info:

Smile

CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN2C=C(C[C@@H](C(=O)N1)N)N=N2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3[C@H]4[C@@H](CS3)NC(=O)N4)C(C)C)CCC(=O)O)CC5=CC=C(C=C5)O

DOS

IR

Vibrations