Geometry & MOs

Info

ID:

445353

PubChem CID:

135266409

Reduced:

N3O3H25C26 (1)

Stoich.:

A3B3C25D26 (1)

Weight, g/mol:

751.321238

ΔHf, kcal/mol:

-23.75

Dipole, Da:

5.28

IP(EA), eV:

 -8.77(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-3-[4-[4-[3-[2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-6-methyl-6-(phenylsulfanylamino)cyclohexene-1-thiol

Drug info:

PubChemData

Smile

C1C=C2C=NC=CC2=CC1NC(=O)C(CN)C3=CC=C(C=C3)OC(=O)CC4=CC=CC=C4

DOS

IR

Vibrations