Geometry & MOs

Info

ID:

410226

PubChem CID:

135083017

Reduced:

O8H38C43 (3)

Stoich.:

A8B38C43 (3)

Weight, g/mol:

528.319937

ΔHf, kcal/mol:

-645.61

Dipole, Da:

6.45

IP(EA), eV:

 -9.31(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

O-[(E)-4-(4-tert-butylphenyl)but-2-enyl]hydroxylamine;oxalic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)OCC1=CC=C(C=C1)C2O[C@H]([C@@H](O2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(C5=CC=CC=C5)(C6=CC=CC=C6)O)OC(=O)C7=CC(=CC(=C7)C(=O)O[C@H](C)CC(=O)OCC8=CC=C(C=C8)C9O[C@H]([C@@H](O9)C(C1=CC=CC=C1)(C1=CC=CC=C1)O)C(C1=CC=CC=C1)(C1=CC=CC=C1)O)C(=O)O[C@H](C)CC(=O)OCC1=CC=C(C=C1)C1O[C@H]([C@@H](O1)C(C1=CC=CC=C1)(C1=CC=CC=C1)O)C(C1=CC=CC=C1)(C1=CC=CC=C1)O

DOS

IR

Vibrations