Geometry & MOs

Info

ID:	139266
PubChem CID:	52500958
Reduced:	N2O2C23H27 (1)
Stoich.:	A2B2C23D27 (1)
Weight, g/mol:	444.249846
ΔH_f, kcal/mol:	-13.93
Dipole, Da:	16.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.957629
Charge, e:	1

Chem-info

IUPAC name:

[(2S)-1-anilino-1-oxopropan-2-yl]-[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl]-propylazanium

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCC[C@@H]3CN(C)C4=CC=CC=C4

DOS

IR

Vibrations