Geometry & MOs

Info

ID:

425011

PubChem CID:

135124856

Reduced:

NO2C13H13 (2)

Stoich.:

AB2C13D13 (2)

Weight, g/mol:

564.14845

ΔHf, kcal/mol:

-81.32

Dipole, Da:

6.94

IP(EA), eV:

 -8.42(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[[(5-bromo-2-ethoxyphenyl)methyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC2=C1N=CC=C2)C3=CC4=C(C=C3)OC5(CCN(CC5)C(=O)C6CC6)OC4

DOS

IR

Vibrations