Geometry & MOs

Info

ID:	127527
PubChem CID:	51004910
Reduced:	ON2C18H25 (1)
Stoich.:	AB2C18D25 (1)
Weight, g/mol:	162.104465
ΔH_f, kcal/mol:	-14.04
Dipole, Da:	3.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.906066
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,2R,3S,4R,6S,7R,8S)-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethanone

Drug info:

PubChemData

Smile

CCCC(=O)N(C1=C[C@H]2CC[C@H](C1)[NH+]2C)C3=CC=CC=C3

DOS

IR

Vibrations