Geometry & MOs

Info

ID:	41946
PubChem CID:	8147894
Reduced:	BrFN2O4H12C16 (1)
Stoich.:	ABC2D4E12F16 (1)
Weight, g/mol:	373.124883
ΔH_f, kcal/mol:	-68.5
Dipole, Da:	2.21
IP(EA), eV:	-9.74(-2.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,4E)-4-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-5-phenylpenta-2,4-dienenitrile

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=CC(=C1)[N+](=O)[O-])/C=C/C2=CC(=C(C=C2)F)Br

DOS

IR

Vibrations