Geometry & MOs

Info

ID:	174352
PubChem CID:	75757189
Reduced:	N3O7C26H28 (1)
Stoich.:	A3B7C26D28 (1)
Weight, g/mol:	502.210387
ΔH_f, kcal/mol:	-121.51
Dipole, Da:	3.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.030422
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(cyclohexylamino)-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-3-phenylprop-2-ynamide

Drug info:

PubChemData

Smile

CCCCNC(=O)C(C1=CC(=CC=C1)OC)N(CC2=CC=C(O2)C)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])[O-]

DOS

IR

Vibrations