Geometry & MOs

Info

ID:	193350
PubChem CID:	78379575
Reduced:	BrO4C19H21 (1)
Stoich.:	AB4C19D21 (1)
Weight, g/mol:	402.167853
ΔH_f, kcal/mol:	-92.35
Dipole, Da:	4.92
IP(EA), eV:	-8.21(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetic acid

Drug info:

PubChemData

Smile

CCC1CC2C(CC1OC(=O)C)OC=C(C2=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations