Geometry & MOs

Info

ID:

427282

PubChem CID:

135156656

Reduced:

NO4H14C16 (2)

Stoich.:

AB4C14D16 (2)

Weight, g/mol:

795.338973

ΔHf, kcal/mol:

-224.8

Dipole, Da:

6.54

IP(EA), eV:

 -9.11(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate

Drug info:

PubChemData

Smile

C=C(CC1(C2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)CN4C5=CC=CC=C5C(C4=O)(CC(=C)C(=O)O)O)O)C(=O)O

DOS

IR

Vibrations