Geometry & MOs

Info

ID:

189297

PubChem CID:

77839481

Reduced:

FO3C20H21 (1)

Stoich.:

AB3C20D21 (1)

Weight, g/mol:

765.374942

ΔHf, kcal/mol:

-76.07

Dipole, Da:

4.11

IP(EA), eV:

 -9.14(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 6-[[2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[1-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoate;dihydrate;hydrochloride

Drug info:

PubChemData

Smile

CC12CCC3C(C1CC(C2=O)F)C(=O)C(=C)C4=CC(=O)C=CC34C

DOS

IR

Vibrations