Geometry & MOs

Info

ID:	135001
PubChem CID:	51795711
Reduced:	ClN2O3C21H31 (1)
Stoich.:	AB2C3D21E31 (1)
Weight, g/mol:	462.301306
ΔH_f, kcal/mol:	-159.44
Dipole, Da:	2.84
IP(EA), eV:	-9.67(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E,2S)-2-(3-chloro-N-hexanoylanilino)-N-(2,4,4-trimethylpentan-2-yl)hept-3-enamide

Drug info:

PubChemData

Smile

CCCCC[C@H](C(=O)NC1CCCCC1)N(C2=CC(=CC=C2)Cl)C(=O)CO

DOS

IR

Vibrations