Geometry & MOs

Info

ID:	37094
PubChem CID:	8016848
Reduced:	N2O2C22H27 (1)
Stoich.:	A2B2C22D27 (1)
Weight, g/mol:	385.200156
ΔH_f, kcal/mol:	-14.38
Dipole, Da:	12.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.221312
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylphenyl)propanamide

Drug info:

PubChemData

Smile

CCC1=C2C(=CC=C1)C(=CN2)C(=O)[C@H](C3=CC=CC=C3)[NH2+]CCCOC

DOS

IR

Vibrations