Geometry & MOs

Info

ID:	377889
PubChem CID:	134223955
Reduced:	ClN2O5C21H27 (1)
Stoich.:	AB2C5D21E27 (1)
Weight, g/mol:	315.256215
ΔH_f, kcal/mol:	-196.89
Dipole, Da:	12.79
IP(EA), eV:	-9.22(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-N-(3,4-dimethylphenyl)-1,5,5-trimethyl-2-propan-2-ylcyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC(C)NCCC1=CC(=C(C=C1C2=CC(=O)C(=CN2)C(=O)O)Cl)OCCCOC

DOS

IR

Vibrations