Geometry & MOs

Info

ID:

426562

PubChem CID:

135148247

Reduced:

ClO3N6H29C33 (1)

Stoich.:

AB3C6D29E33 (1)

Weight, g/mol:

749.332568

ΔHf, kcal/mol:

52.95

Dipole, Da:

7.12

IP(EA), eV:

 -8.87(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)N6C=C7CN(CC7=N6)C)Cl

DOS

IR

Vibrations