Geometry & MOs

Info

ID:

233642

PubChem CID:

91147200

Reduced:

SB2N4O10C44H50 (1)

Stoich.:

AB2C4D10E44F50 (1)

Weight, g/mol:

467.143426

ΔHf, kcal/mol:

-431.9

Dipole, Da:

2.59

IP(EA), eV:

 -8.78(-2.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

Drug info:

PubChemData

Smile

B(C1=CC=CC=C1CN(CCCCN)CC2=CC=C(C=C2)CN(CCCCNS(=O)(=O)C3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)O)CC6=CC=CC=C6B(O)O)(O)O

DOS

IR

Vibrations