Geometry & MOs

Info

ID:

426560

PubChem CID:

135148024

Reduced:

ClN2O3H17C21 (2)

Stoich.:

AB2C3D17E21 (2)

Weight, g/mol:

707.322003

ΔHf, kcal/mol:

-71.19

Dipole, Da:

2.66

IP(EA), eV:

 -9.33(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[8-[3-[3-[7-cyano-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=C(C(=CC=C2)C3=NC4=C(O3)C(=CC(=C4)CN5CCC(C5)C(=O)O)Cl)C)COC6=C(C=C(C(=C6)OCC7=CC(=CN=C7)C#N)C=O)Cl

DOS

IR

Vibrations