Geometry & MOs

Info

ID:	42348
PubChem CID:	8149461
Reduced:	ClO2N3C17H27 (1)
Stoich.:	AB2C3D17E27 (1)
Weight, g/mol:	339.171355
ΔH_f, kcal/mol:	-60.96
Dipole, Da:	2.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.887123
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(4-chloro-2-methoxy-5-methylanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C(=O)[C@@H](C)NC2=C(C=C(C(=C2)C)Cl)OC

DOS

IR

Vibrations