Geometry & MOs

Info

ID:

432387

PubChem CID:

135172520

Reduced:

ClO2N8C33H39 (1)

Stoich.:

AB2C8D33E39 (1)

Weight, g/mol:

654.270302

ΔHf, kcal/mol:

-4.33

Dipole, Da:

5.11

IP(EA), eV:

 -8.79(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-1-[[7-cyano-2-[3-[2-cyano-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCCN1CCC2=C(C1)N=C(N2C)C(=O)NC3=CC=CC(=C3Cl)C4=C(C(=CC=C4)NC(=O)C5=NC6=C(N5C)CCN(C6)C)C

DOS

IR

Vibrations