Geometry & MOs

Info

ID:	133496
PubChem CID:	51536284
Reduced:	O2N5C25H36 (1)
Stoich.:	A2B5C25D36 (1)
Weight, g/mol:	422.007242
ΔH_f, kcal/mol:	21.48
Dipole, Da:	4.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752125
Charge, e:	0

Chem-info

IUPAC name:

(3-nitrophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C(=O)C2=NN(C3=C2C[C@@H](CC3)N(C)CC4=CC(=CC=C4)OC)CC=C

DOS

IR

Vibrations