Geometry & MOs

Info

ID:

215631

PubChem CID:

85085006

Reduced:

O10C29H43 (2)

Stoich.:

A10B29C43 (2)

Weight, g/mol:

1104.237982

ΔHf, kcal/mol:

-879.68

Dipole, Da:

5.62

IP(EA), eV:

 -9.41(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC(=O)C)OC)OC)OC

DOS

IR

Vibrations