Geometry & MOs

Info

ID:

329211

PubChem CID:

126732010

Reduced:

ClN7O8C47H54 (1)

Stoich.:

AB7C8D47E54 (1)

Weight, g/mol:

591.297618

ΔHf, kcal/mol:

-278.46

Dipole, Da:

12.01

IP(EA), eV:

 -9.04(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[7-chloro-5-(3,7-dimethylcyclooctyl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)[C@H](CCCCN)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)O)C(=O)N[C@@H](C)C(=O)N6CCCC6

DOS

IR

Vibrations