Geometry & MOs

Info

ID:

426561

PubChem CID:

135148152

Reduced:

O4N7H41C42 (1)

Stoich.:

A4B7C41D42 (1)

Weight, g/mol:

592.198966

ΔHf, kcal/mol:

-3.6

Dipole, Da:

3.34

IP(EA), eV:

 -8.36(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-1-[[2-[3-[2-chloro-3-(5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)phenyl]-2-methylphenyl]-7-cyano-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)CN4CCC(C4)O)C5=C(C(=CC=C5)NC6=NC=CC7=CC(=CN=C76)CN8CCC(CC8)C(=O)O)C

DOS

IR

Vibrations