Geometry & MOs

Info

ID:

325892

PubChem CID:

126685458

Reduced:

ClFSN4O5C32H42 (1)

Stoich.:

ABCD4E5F32G42 (1)

Weight, g/mol:

652.310613

ΔHf, kcal/mol:

-209.44

Dipole, Da:

7.67

IP(EA), eV:

 -9.09(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-6-fluoro-3-(4-fluorophenyl)-3-(methoxymethyl)-1-[2-[2-[(2S)-5-(3-methylsulfonylpropyl)piperazin-2-yl]ethyl]anilino]-1-oxohexan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCC(CC)C(C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=C(C(=CC=C2)F)CCC3CNC(CCCS(=O)(=O)N3)C#C)NC(=O)OC

DOS

IR

Vibrations