Geometry & MOs

Info

ID:	427539
PubChem CID:	135159701
Reduced:	BrFSN3C16H19 (1)
Stoich.:	ABCD3E16F19 (1)
Weight, g/mol:	449.05727
ΔH_f, kcal/mol:	22.32
Dipole, Da:	1.92
IP(EA), eV:	-9.1(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R)-3-[(3Z,5E)-4-bromo-6-fluorohepta-1,3,5-trien-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde

Drug info:

PubChemData

Smile

CCN(CC)C(=NC(C)C1=C(C=C(C=C1)F)Br)C2=NC=CS2

DOS

IR

Vibrations