Geometry & MOs

Info

ID:

427278

PubChem CID:

135156635

Reduced:

N2O8C35H42 (1)

Stoich.:

A2B8C35D42 (1)

Weight, g/mol:

772.286603

ΔHf, kcal/mol:

-316.53

Dipole, Da:

9.8

IP(EA), eV:

 -8.96(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-5-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CC1=C2C(=C(C=C1)C)N(C(=O)C2(CC(=C)C(=O)O)O)CCCCCCCN3C4=C(C=CC(=C4C(C3=O)(CC(=C)C(=O)O)O)C)C

DOS

IR

Vibrations