Geometry & MOs

Info

ID:	164471
PubChem CID:	74403746
Reduced:	NO6C22H27 (1)
Stoich.:	AB6C22D27 (1)
Weight, g/mol:	411.168188
ΔH_f, kcal/mol:	-220.56
Dipole, Da:	3.04
IP(EA), eV:	-9.44(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-cyclopropylphenyl)methyl]-4-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)CC2CC(=CC=C2C#N)C3(C(C(C(C(O3)CO)O)O)O)O

DOS

IR

Vibrations