Geometry & MOs

Info

ID:

298869

PubChem CID:

117662021

Reduced:

N7O8C53H55 (1)

Stoich.:

A7B8C53D55 (1)

Weight, g/mol:

421.19026

ΔHf, kcal/mol:

-248.47

Dipole, Da:

6.0

IP(EA), eV:

 -8.1(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-(6-methylpyridin-2-yl)-4-quinolin-6-yl-3H-pyrazol-2-yl]methyl]benzamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(NC3=C2C=C(C=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)C6=CC=C(C=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](C8=CC=CC=C8)NC(=O)O

DOS

IR

Vibrations