Geometry & MOs

Info

ID:

427242

PubChem CID:

135156385

Reduced:

ClKN2S4O12C36H44 (1)

Stoich.:

ABC2D4E12F36G44 (1)

Weight, g/mol:

393.241627

ΔHf, kcal/mol:

-501.94

Dipole, Da:

12.67

IP(EA), eV:

 -6.72(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2-aminophenyl)-4-[(Z)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzamide

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)/CCC3)Cl)CCCS(=O)(=O)O)C.[K]

DOS

IR

Vibrations