Geometry & MOs

Info

ID:	127870
PubChem CID:	51020353
Reduced:	O2N3H16C21 (1)
Stoich.:	A2B3C16D21 (1)
Weight, g/mol:	178.09938
ΔH_f, kcal/mol:	60.6
Dipole, Da:	1.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.964745
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,6S,7R,8R)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one

Drug info:

PubChemData

Smile

C1[C@H]2C3=CC=CC=C3[C@@H](C1(C4=COC=N4)C5=COC=N5)C6=CC=CC=[N+]26

DOS

IR

Vibrations