Geometry & MOs

Info

ID:

85639

PubChem CID:

49877826

Reduced:

BrN7O8H28C36 (1)

Stoich.:

AB7C8D28E36 (1)

Weight, g/mol:

369.191323

ΔHf, kcal/mol:

73.22

Dipole, Da:

1.83

IP(EA), eV:

 -8.79(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-6-[[2-(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(=O)N3C(C/C(=C\4/C(=C5C=C(C=CC5=NC4=O)Br)C6=CC=CC=C6)/N3)C7=CC(=CC=C7)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations