Geometry & MOs

Info

ID:

162578

PubChem CID:

57395131

Reduced:

Cl3F3N5O5C34H35 (1)

Stoich.:

A3B3C5D5E34F35 (1)

Weight, g/mol:

403.200825

ΔHf, kcal/mol:

-303.37

Dipole, Da:

4.15

IP(EA), eV:

 -8.98(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4Z)-4-[2-(cyclohexylamino)-4-oxo-1H-imidazol-5-ylidene]-2-phenyl-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)OCCOC2=NC=C(C=C2)N3[C@H](CNCC3=O)C(=O)N(CC4=C(C=CC(=C4)CCNC(=O)CC(F)(F)F)Cl)C5CC5)Cl

DOS

IR

Vibrations