Geometry & MOs

Info

ID:

433414

PubChem CID:

135173551

Reduced:

O6N7C44H45 (1)

Stoich.:

A6B7C44D45 (1)

Weight, g/mol:

969.33651

ΔHf, kcal/mol:

-86.19

Dipole, Da:

8.37

IP(EA), eV:

 -8.72(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-2-[[2-[2-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2CCN(CC2)CCOC3=CC=C(C=C3)N4C=C(C(=N4)C5=CC=NC=C5)C6=CC7=C(C=C6)C(=O)CC7)C(=O)N(C=O)C(CCC=O)C(=O)NC

DOS

IR

Vibrations