Geometry & MOs

Info

ID:

327613

PubChem CID:

126690521

Reduced:

Cl2N4O5H34C39 (1)

Stoich.:

A2B4C5D34E39 (1)

Weight, g/mol:

487.283492

ΔHf, kcal/mol:

-62.33

Dipole, Da:

3.45

IP(EA), eV:

 -9.02(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(11E)-11-[3-[(3R)-3-[(4-aminophenyl)methoxy]pyrrolidin-1-yl]propylidene]-4a,5-dihydro-4H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

Drug info:

PubChemData

Smile

CC1=CCC(C=C1)C2=CC=C(C=C2)C3=NC(=NO3)C4=CC=C(C=C4)CN(CC(=O)O)C(C5=CC=C(C=C5)NC(=O)CC6=CC(=C(C=C6)Cl)Cl)O

DOS

IR

Vibrations