Geometry & MOs

Info

ID:	170345
PubChem CID:	75219361
Reduced:	Br2O3C13H18 (1)
Stoich.:	A2B3C13D18 (1)
Weight, g/mol:	359.078517
ΔH_f, kcal/mol:	-101.22
Dipole, Da:	3.35
IP(EA), eV:	-9.64(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,2-diamino-4-(6-chloro-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)-6-oxopyridine-3,5-dicarbonitrile

Drug info:

PubChemData

Smile

CCCCC1C2C(=C(C(C1=O)C2(OC)OC)Br)Br

DOS

IR

Vibrations