Geometry & MOs

Info

ID:	427303
PubChem CID:	135156794
Reduced:	ClFN6O8C22H22 (1)
Stoich.:	ABC6D8E22F22 (1)
Weight, g/mol:	266.094294
ΔH_f, kcal/mol:	-293.2
Dipole, Da:	1.2
IP(EA), eV:	-8.83(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[hydroxy-(4-prop-2-ynoxyphenyl)methyl]benzaldehyde

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)CC(C(=O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)F)O

DOS

IR

Vibrations