Geometry & MOs

Info

ID:

432385

PubChem CID:

135172518

Reduced:

ClO4N8C42H51 (1)

Stoich.:

AB4C8D42E51 (1)

Weight, g/mol:

606.214617

ΔHf, kcal/mol:

-105.76

Dipole, Da:

4.03

IP(EA), eV:

 -8.74(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[3-[8-chloro-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-2,3-dihydro-1,3-benzoxazole-7-carbonitrile

Drug info:

PubChemData

Smile

CCC1(CC2CCC(C(C2)C1)N3CCC4=C(C3)N=C(N4C)C(=O)NC5=CC=CC(=C5C)C6=C(C(=CC=C6)NC(=O)C7=NC8=C(N7C)CCN(C8)C)Cl)C(=O)O

DOS

IR

Vibrations