Geometry & MOs

Info

ID:	398117
PubChem CID:	135031835
Reduced:	NP2O5C25H31 (1)
Stoich.:	AB2C5D25E31 (1)
Weight, g/mol:	188.08373
ΔH_f, kcal/mol:	-252.86
Dipole, Da:	3.89
IP(EA), eV:	-8.49(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-benzylidene-4-hydroxypent-4-en-2-one

Drug info:

PubChemData

Smile

CCOP(=O)([C@@](C)(C1=CC(=CC=C1)OC)NP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)OCC

DOS

IR

Vibrations