Geometry & MOs

Info

ID:	226828
PubChem CID:	87558548
Reduced:	AlN2O4C29H38 (1)
Stoich.:	AB2C4D29E38 (1)
Weight, g/mol:	310.090662
ΔH_f, kcal/mol:	-35.7
Dipole, Da:	8.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.407780
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(2-chloro-5-methylphenyl)acetyl]piperidine-4-carbothioamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O.C1=CC=C(C=C1)N(N=O)O.[Al]

DOS

IR

Vibrations