Geometry & MOs

Info

ID:

447008

PubChem CID:

135279512

Reduced:

FSN5O7C40H52 (1)

Stoich.:

ABC5D7E40F52 (1)

Weight, g/mol:

591.24145

ΔHf, kcal/mol:

-257.14

Dipole, Da:

5.32

IP(EA), eV:

 -6.96(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-3-[3-fluoro-4-[3-formyl-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Drug info:

PubChemData

Smile

CC1=CN(C2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCN(CC4)C(=O)OCC5=CC=CC=C5)NC(=O)OC(C)(C)C)F)COCCS(C)(C)C

DOS

IR

Vibrations