Geometry & MOs

Info

ID:	194136
PubChem CID:	78489593
Reduced:	ClN2O6H17C20 (1)
Stoich.:	AB2C6D17E20 (1)
Weight, g/mol:	407.9764
ΔH_f, kcal/mol:	-99.88
Dipole, Da:	7.7
IP(EA), eV:	-9.35(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-bromophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C=CCOC1=CC=C(C=C1)C=CC(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations