Geometry & MOs

Info

ID:

227500

PubChem CID:

87561875

Reduced:

ClSN4O4C21H23 (1)

Stoich.:

ABC4D4E21F23 (1)

Weight, g/mol:

940.184237

ΔHf, kcal/mol:

-89.33

Dipole, Da:

2.64

IP(EA), eV:

 -9.55(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(C)CC1=NN(C(=C1)S(=O)(=O)C2=CN=CC=C2)C3=CC=CC=C3Cl

DOS

IR

Vibrations