Geometry & MOs

Info

ID:	134990
PubChem CID:	51794662
Reduced:	ClN2O5C27H35 (1)
Stoich.:	AB2C5D27E35 (1)
Weight, g/mol:	446.16085
ΔH_f, kcal/mol:	-226.08
Dipole, Da:	5.76
IP(EA), eV:	-9.14(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-2-(butylamino)-2-oxo-1-(2,4,6-trihydroxyphenyl)ethyl]-N-(3-chlorophenyl)-3-methylbut-2-enamide

Drug info:

PubChemData

Smile

CC(=CC(=O)N(C1=CC(=CC=C1)Cl)[C@@H](C2=C(C=C(C=C2O)O)O)C(=O)NC(C)(C)CC(C)(C)C)C

DOS

IR

Vibrations