Geometry & MOs

Info

ID:	425363
PubChem CID:	135126062
Reduced:	F2S3N5O7C26H27 (1)
Stoich.:	A2B3C5D7E26F27 (1)
Weight, g/mol:	313.99424
ΔH_f, kcal/mol:	-221.73
Dipole, Da:	6.98
IP(EA), eV:	-9.1(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-(4-bromobenzoyl)phenyl]prop-2-enal

Drug info:

PubChemData

Smile

CS(=O)(=O)[C@@]1(C[C@@](SC(=N1)N)(C(=O)N2CCOCC2)S(=O)(=O)C)C3=C(C=CC(=C3)/C=C(/C4=CN=C(C=N4)OCC#C)\F)F

DOS

IR

Vibrations