Geometry & MOs

Info

ID:	305035
PubChem CID:	124766449
Reduced:	NOC21H27 (1)
Stoich.:	ABC21D27 (1)
Weight, g/mol:	496.224119
ΔH_f, kcal/mol:	-24.62
Dipole, Da:	3.32
IP(EA), eV:	-8.97(0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,5S,7S)-1-[5-chloro-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC[C@@H]1[C@@H](N[C@H](C[C@]1(C)O)C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations