Geometry & MOs

Info

ID:	135075
PubChem CID:	51809072
Reduced:	O3N5H20C22 (1)
Stoich.:	A3B5C20D22 (1)
Weight, g/mol:	457.1849
ΔH_f, kcal/mol:	9.04
Dipole, Da:	4.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918620
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-2-hydroxy-5-nitro-N-propylbenzamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)[C@H]2N=C(N=C3N2C(=CC(=C)N3)[O-])N4CCC5=CC=CC=C54)O

DOS

IR

Vibrations