Geometry & MOs

Info

ID:	437958
PubChem CID:	135227411
Reduced:	O2N3F4C23H23 (1)
Stoich.:	A2B3C4D23E23 (1)
Weight, g/mol:	399.114983
ΔH_f, kcal/mol:	-187.08
Dipole, Da:	2.67
IP(EA), eV:	-9.19(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(2E,4E)-6-chloro-5-fluorohepta-2,4,6-trien-3-yl]-4-methyl-3-(pyrimidin-2-ylmethyl)-4H-1,3-benzoxazin-2-one

Drug info:

PubChemData

Smile

C/C=C/N=C(CN1CC2=C(C=CC(=C2)/C(=C/C=C(\C)/C(F)(F)F)/C(=C)F)OC1=O)N=CC

DOS

IR

Vibrations