Geometry & MOs

Info

ID:

445379

PubChem CID:

135266634

Reduced:

ClS2O4N7C47H54 (1)

Stoich.:

AB2C4D7E47F54 (1)

Weight, g/mol:

486.266462

ΔHf, kcal/mol:

61.6

Dipole, Da:

6.95

IP(EA), eV:

 -7.84(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(E)-1-[[4-[(5-cyano-3-methyl-2,8-diazabicyclo[5.1.0]octa-3,5-dien-2-yl)methyl]-4-methyl-7-sulfanylheptyl]amino]prop-1-enyl]-4-methoxypenta-2,4-dienoic acid

Drug info:

PubChemData

Smile

C/C=C\C(=C/C=C/N1CCN(CC1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)N[C@H](CCN(C)C)CSC4=CC=CC=CC4)[N+](=O)[O-])\C5=C(NC=C5C6=CC=C(C=C6)Cl)C

DOS

IR

Vibrations