Geometry & MOs

Info

ID:

427296

PubChem CID:

135156708

Reduced:

SF3O5N7C36H39 (1)

Stoich.:

AB3C5D7E36F39 (1)

Weight, g/mol:

739.276373

ΔHf, kcal/mol:

-207.83

Dipole, Da:

10.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.772041

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1F)N(C2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CC=C(C=C5)N6CCN(CC6)CC7CCN(CC7)CC(=O)O)F)S(=O)[O-]

DOS

IR

Vibrations