Geometry & MOs

Info

ID:	46640
PubChem CID:	10525853
Reduced:	N2O5C23H30 (1)
Stoich.:	A2B5C23D30 (1)
Weight, g/mol:	414.259068
ΔH_f, kcal/mol:	-169.51
Dipole, Da:	1.41
IP(EA), eV:	-9.49(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[4-[3-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]propylamino]butyl]carbamate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H](C(=N[C@H](N1C(=O)OCC2=CC=CC=C2)C(C)(C)C)OC)[C@@H](C3=CC=CO3)O

DOS

IR

Vibrations