Geometry & MOs

Info

ID:

447009

PubChem CID:

135279514

Reduced:

FSN3O7C29H38 (1)

Stoich.:

ABC3D7E29F38 (1)

Weight, g/mol:

785.26218

ΔHf, kcal/mol:

-246.85

Dipole, Da:

5.45

IP(EA), eV:

 -6.66(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-[4-[3-bromo-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)OC2=C3C(=CN(C3=NC=C2)COCCS(C)(C)C)C=O)F)C(=O)OC

DOS

IR

Vibrations