Geometry & MOs

Info

ID:	135112
PubChem CID:	51815613
Reduced:	SN3O7C26H27 (1)
Stoich.:	AB3C7D26E27 (1)
Weight, g/mol:	445.1849
ΔH_f, kcal/mol:	-147.5
Dipole, Da:	10.92
IP(EA), eV:	-9.19(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-2-(butylamino)-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-3-nitro-N-propylbenzamide

Drug info:

PubChemData

Smile

CCCN([C@H](C1=CC=C(C=C1)O)C(=O)NCS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations