Geometry & MOs

Info

ID:	59741
PubChem CID:	24895303
Reduced:	ON2C9H9 (2)
Stoich.:	AB2C9D9 (2)
Weight, g/mol:	539.28964
ΔH_f, kcal/mol:	17.96
Dipole, Da:	4.8
IP(EA), eV:	-9.78(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[3-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1C[C@@H]1C2=C3C(=NC=N2)N(C=N3)CC4=CC=CC=C4

DOS

IR

Vibrations