Geometry & MOs

Info

ID:

426558

PubChem CID:

135147928

Reduced:

O4N7H39C42 (1)

Stoich.:

A4B7C39D42 (1)

Weight, g/mol:

639.261232

ΔHf, kcal/mol:

44.76

Dipole, Da:

4.37

IP(EA), eV:

 -8.27(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-1-[[2-[3-[2-chloro-3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-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)CN4CC5(CC4C5)C(=O)O)C6=C(C(=CC=C6)NC7=NC=CC8=CC(=CN=C87)CN9CC[C@H](C9)O)C

DOS

IR

Vibrations