Geometry & MOs

Info

ID:

327594

PubChem CID:

126690444

Reduced:

F3N4O6H29C34 (1)

Stoich.:

A3B4C6D29E34 (1)

Weight, g/mol:

560.255419

ΔHf, kcal/mol:

-248.32

Dipole, Da:

5.65

IP(EA), eV:

 -9.44(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[(3E)-3-[9-(2-nitrosopropan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]acetamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)CC(=O)NC2=CC=C(C=C2)C(=O)N(CC3CC=C(C=C3)C4=NC(=NO4)C5=CC=CC=C5)CC(=O)O)C(F)(F)F

DOS

IR

Vibrations