Geometry & MOs

Info

ID:

445370

PubChem CID:

135266533

Reduced:

ClION2H12C17 (1)

Stoich.:

ABCD2E12F17 (1)

Weight, g/mol:

988.28528

ΔHf, kcal/mol:

50.85

Dipole, Da:

4.89

IP(EA), eV:

 -9.41(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)C1=C(N(C=N1)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)I

DOS

IR

Vibrations