Geometry & MOs

Info

ID:	216787
PubChem CID:	85086771
Reduced:	N2O4C11H14 (1)
Stoich.:	A2B4C11D14 (1)
Weight, g/mol:	307.061136
ΔH_f, kcal/mol:	-154.74
Dipole, Da:	3.73
IP(EA), eV:	-9.68(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-3-(3-nitrophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)CNC(CC(=O)O)C(=O)O

DOS

IR

Vibrations