Geometry & MOs

Info

ID:	222660
PubChem CID:	85307822
Reduced:	PO6H16C62F81 (1)
Stoich.:	AB6C16D62E81 (1)
Weight, g/mol:	158.057909
ΔH_f, kcal/mol:	-4185.92
Dipole, Da:	1.77
IP(EA), eV:	-10.49(-2.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-hydroxy-2-prop-2-ynoxypropanoate

Drug info:

Smile

CCCC(=O)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC3=C(C=C(C=C3)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

DOS

IR

Vibrations