Geometry & MOs

Info

ID:	28146
PubChem CID:	825834
Reduced:	SN3O5C13H13 (1)
Stoich.:	AB3C5D13E13 (1)
Weight, g/mol:	319.141973
ΔH_f, kcal/mol:	-80.39
Dipole, Da:	9.1
IP(EA), eV:	-9.18(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4aS,10aS)-6-hydroxy-1,4a-dimethyl-7-nitro-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC=C(C=C2)N

DOS

IR

Vibrations