Geometry & MOs

Info

ID:

437161

PubChem CID:

135215338

Reduced:

N3O4H38C46 (2)

Stoich.:

A3B4C38D46 (2)

Weight, g/mol:

135.068414

ΔHf, kcal/mol:

41.46

Dipole, Da:

7.97

IP(EA), eV:

 -7.69(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-hydroxy-3-methylcyclohexa-1,5-diene-1-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N(C2=CC=C(C=C2)CO)C3=CC4=C(C=C3)N(C5=C4C=C(C=C5)N(C6=CC=C(C=C6)CO)C7=CC=C(C=C7)OC)C8=CC=C(C=C8)C9=CC=C(C=C9)N1C2=C(C=C(C=C2)N(C2=CC=C(C=C2)CO)C2=CC=C(C=C2)OC)C2=C1C=CC(=C2)N(C1=CC=C(C=C1)CO)C1=CC=C(C=C1)OC

DOS

IR

Vibrations