Geometry & MOs

Info

ID:

445335

PubChem CID:

135266248

Reduced:

ClS2N5O6H38C42 (1)

Stoich.:

AB2C5D6E38F42 (1)

Weight, g/mol:

891.19613

ΔHf, kcal/mol:

-12.09

Dipole, Da:

9.12

IP(EA), eV:

 -8.21(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(O1)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)C6=CC(=C(C=C6)NCCSC7=CC=CC=C7)[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations