Geometry & MOs

Info

ID:

180490

PubChem CID:

76641454

Reduced:

Cl2O2N5H21C24 (1)

Stoich.:

A2B2C5D21E24 (1)

Weight, g/mol:

549.133445

ΔHf, kcal/mol:

91.27

Dipole, Da:

3.02

IP(EA), eV:

 -9.17(-2.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[[6-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-3H-1,2,4-triazin-3-yl]oxymethyl]phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CN(CC1=CC=C(C=C1)COC2N=CC(=C3C=C(C(=O)C(=C3)Cl)Cl)N=N2)CC4=CN=CC=C4

DOS

IR

Vibrations