Geometry & MOs

Info

ID:

223751

PubChem CID:

85335524

Reduced:

O4N5C30H38 (1)

Stoich.:

A4B5C30D38 (1)

Weight, g/mol:

531.284555

ΔHf, kcal/mol:

-100.27

Dipole, Da:

8.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.164463

Charge, e:

 0

Chem-info

IUPAC name:

5-[[2-cyclohexyl-5-[(2,2-dimethyl-1-phenylpropyl)amino]-3,6-dioxo-1H-pyridazin-4-yl]imino]-N,N-dimethyl-6-oxocyclohexa-1,3-diene-1-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C(C1=CC=CC=C1)NC2=C(C(=O)N(NC2=O)C3CCCCC3)[NH+]=C4C=CC=C(C4=O)C(=O)N(C)C

DOS

IR

Vibrations