Geometry & MOs

Info

ID:	173128
PubChem CID:	75601480
Reduced:	O2N4C33H41 (1)
Stoich.:	A2B4C33D41 (1)
Weight, g/mol:	326.136553
ΔH_f, kcal/mol:	-53.19
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756767
Charge, e:	0

Chem-info

IUPAC name:

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-2-phenylpropanoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2C3=[N+](CCCC3)C(=O)N(C2=O)CCCCN4CCC(CC4)C5=C(NC6=CC=CC=C65)C

DOS

IR

Vibrations