Geometry & MOs

Info

ID:	60936
PubChem CID:	26703348
Reduced:	ClN2O6H21C25 (1)
Stoich.:	AB2C6D21E25 (1)
Weight, g/mol:	393.194008
ΔH_f, kcal/mol:	-115.98
Dipole, Da:	4.11
IP(EA), eV:	-9.07(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)CCC(=O)OC2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C

DOS

IR

Vibrations