Geometry & MOs

Info

ID:	194183
PubChem CID:	78495717
Reduced:	SN2O4C21H22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	420.11743
ΔH_f, kcal/mol:	-126.82
Dipole, Da:	5.15
IP(EA), eV:	-9.15(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(4-bromophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CCOC(=O)NC(=O)C1=C(SC2=C1CCCC2)NC(=O)C=CC3=CC=CC=C3

DOS

IR

Vibrations