Geometry & MOs

Info

ID:	426080
PubChem CID:	135136355
Reduced:	PN5O6C16H17 (1)
Stoich.:	AB5C6D16E17 (1)
Weight, g/mol:	334.206343
ΔH_f, kcal/mol:	-132.82
Dipole, Da:	5.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.166732
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-(4-chlorophenyl)-6-(3,3-dimethylcyclohexyl)-2-methylhexan-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO[P+](=O)O)O)O

DOS

IR

Vibrations