Geometry & MOs

Info

ID:	184901
PubChem CID:	77226986
Reduced:	N5O7C18H21 (1)
Stoich.:	A5B7C18D21 (1)
Weight, g/mol:	451.104732
ΔH_f, kcal/mol:	-207.99
Dipole, Da:	3.12
IP(EA), eV:	-9.04(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(2-chlorophenyl)-5-oxo-1,2,4-triazol-3-ylidene]-6-hydroxy-N-methyl-4-oxo-N-[1-(1H-pyrrol-2-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1O)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)O

DOS

IR

Vibrations