Geometry & MOs

Info

ID:	32249
PubChem CID:	6436158
Reduced:	NO15C41H67 (1)
Stoich.:	AB15C41D67 (1)
Weight, g/mol:	238.084124
ΔH_f, kcal/mol:	-705.45
Dipole, Da:	9.8
IP(EA), eV:	-8.92(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-(2-hydroxyethoxy)-3-methoxyphenyl]prop-2-enoic acid

Drug info:

Smile

CCC(=O)O[C@@H]1[C@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)OC3C(CC(C(/C=C\C=C\CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C

DOS

IR

Vibrations