Geometry & MOs

Info

ID:

427388

PubChem CID:

135158089

Reduced:

N4O9H51C53 (2)

Stoich.:

A4B9C51D53 (2)

Weight, g/mol:

302.151809

ΔHf, kcal/mol:

-354.9

Dipole, Da:

12.15

IP(EA), eV:

 -7.62(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[1-(4-hydroxy-2-methylphenoxy)butoxy]-2-methylphenol

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)OCC(C[NH2+][N-]C2=C(C3=NN(N=C3C(=C2N)C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=CC=CC=C6)CC(COC7=CC=CC(=C7)C(=O)OCC)(COC8=CC=CC(=C8)C(=O)OCC)COC9=CC=CC(=C9)C(=O)OCC)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)(COC1=CC=CC(=C1)C(=O)OCC)COC1=CC=CC(=C1)C(=O)OCC

DOS

IR

Vibrations