Geometry & MOs

Info

ID:

447007

PubChem CID:

135279509

Reduced:

ON2C12H16 (2)

Stoich.:

AB2C12D16 (2)

Weight, g/mol:

765.357148

ΔHf, kcal/mol:

-22.41

Dipole, Da:

3.69

IP(EA), eV:

 -8.56(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C/C=C(\C1=C(NC=C1)N=C)/OC2=CC=C(C=C2)C[C@@H](C(=O)NC3CCCCC3)NC

DOS

IR

Vibrations