Geometry & MOs

Info

ID:	65037
PubChem CID:	29204367
Reduced:	N3O3C23H25 (1)
Stoich.:	A3B3C23D25 (1)
Weight, g/mol:	390.179087
ΔH_f, kcal/mol:	-68.65
Dipole, Da:	7.6
IP(EA), eV:	-9.1(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[[2-[(1S,2S,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N(N=C2C)C3=CC=CC=C3)C

DOS

IR

Vibrations