Geometry & MOs

Info

ID:	322020
PubChem CID:	126668294
Reduced:	N3O34C48H83 (1)
Stoich.:	A3B34C48D83 (1)
Weight, g/mol:	148.088815
ΔH_f, kcal/mol:	-1532.63
Dipole, Da:	6.41
IP(EA), eV:	-9.54(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(2-methylphenyl)prop-1-en-1-ol

Drug info:

Smile

CC(=O)N[C@@H]1[C@@H](C[C@@](OC1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC2[C@@H]([C@@H](OC([C@@H]2O)CO)OC3[C@@H]([C@@H](OC([C@@H]3O)CO)O[C@H]4[C@H](C(O[C@@H](C4O)O[C@H]5C(O[C@H]([C@H](C5O)O)O[C@@H]6C(O[C@H]([C@H](C6O)O)OCCCCCN)CO)CO)CO)O)NC(=O)C)O)O

DOS

IR

Vibrations