Geometry & MOs

Info

ID:

434987

PubChem CID:

135176154

Reduced:

OSCl2N4H28C31 (1)

Stoich.:

ABC2D4E28F31 (1)

Weight, g/mol:

645.306353

ΔHf, kcal/mol:

70.3

Dipole, Da:

4.6

IP(EA), eV:

 -9.06(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=C(S2)CNCC3)C4=C(C(=CC=C4)C5=NC6=C(O5)C(=CC(=C6)CN7CCCC7)Cl)Cl

DOS

IR

Vibrations