Geometry & MOs

Info

ID:

227501

PubChem CID:

87561876

Reduced:

Cl2S2N8O10C41H42 (1)

Stoich.:

A2B2C8D10E41F42 (1)

Weight, g/mol:

940.184237

ΔHf, kcal/mol:

-232.57

Dipole, Da:

9.75

IP(EA), eV:

 -9.53(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;[1-(2-chlorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine

Drug info:

PubChemData

Smile

CC(C)(C)C(CC1=NN(C(=C1)S(=O)(=O)C2=CN=CC=C2)C3=CC=CC=C3Cl)NC(=O)O.CNCC1=NN(C(=C1)S(=O)(=O)C2=CN=CC=C2)C3=CC=CC=C3Cl.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations