Geometry & MOs

Info

ID:	297972
PubChem CID:	117644142
Reduced:	N2O6C18H25 (1)
Stoich.:	A2B6C18D25 (1)
Weight, g/mol:	366.179087
ΔH_f, kcal/mol:	-164.73
Dipole, Da:	2.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.884918
Charge, e:	0

Chem-info

IUPAC name:

2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-4-nitrobenzoic acid

Drug info:

PubChemData

Smile

CCC(C1=C(C=CC(=C1)[N+](=O)[O-])C(=O)[O-])C(CC)NC(=O)OC(C)(C)C

DOS

IR

Vibrations