Geometry & MOs

Info

ID:	43466
PubChem CID:	10321339
Reduced:	N2O6H22C25 (1)
Stoich.:	A2B6C22D25 (1)
Weight, g/mol:	446.172939
ΔH_f, kcal/mol:	-80.22
Dipole, Da:	8.29
IP(EA), eV:	-9.28(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)C1=C(OC2=C(C1C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C42)N5CCCCC5

DOS

IR

Vibrations