Geometry & MOs

Info

ID:

433921

PubChem CID:

135174068

Reduced:

ClO3N8C42H47 (1)

Stoich.:

AB3C8D42E47 (1)

Weight, g/mol:

657.306353

ΔHf, kcal/mol:

-29.29

Dipole, Da:

6.56

IP(EA), eV:

 -8.16(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1CCN(C1)CC2=CN=C3C(=C2)C=CN=C3NC4=CC=CC(=C4C)C5=C(C(=CC=C5)NC(=O)C6=NC7=C(N6C)CCN(C7)C8CCC(CC8)C(=O)O)Cl

DOS

IR

Vibrations