Geometry & MOs

Info

ID:	174604
PubChem CID:	75792190
Reduced:	N2O3C23H32 (1)
Stoich.:	A2B3C23D32 (1)
Weight, g/mol:	329.163195
ΔH_f, kcal/mol:	-109.76
Dipole, Da:	15.59
IP(EA), eV:	-7.83(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-chloro-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CC(C)CN(CC1=C2C(=CC(=C3CCCCN3)C(=O)O2)C=CC1=O)CC(C)C

DOS

IR

Vibrations