Geometry & MOs

Info

ID:	405070
PubChem CID:	135072391
Reduced:	BO3C18H19 (1)
Stoich.:	AB3C18D19 (1)
Weight, g/mol:	346.120509
ΔH_f, kcal/mol:	-146.18
Dipole, Da:	5.81
IP(EA), eV:	-9.6(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methoxycarbonyl-5-phenyl-2-(3-phenylprop-2-ynyl)pent-4-ynoic acid

Drug info:

PubChemData

Smile

B1(OCC(CO1)(C)C)C2=CC=C(C=C2)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations