Geometry & MOs

Info

ID:	127984
PubChem CID:	51025588
Reduced:	NO3C14H18 (1)
Stoich.:	AB3C14D18 (1)
Weight, g/mol:	170.13068
ΔH_f, kcal/mol:	-62.62
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782436
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

Drug info:

PubChemData

Smile

C1CCC(C1)NC(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C(=O)[O-])C=C3

DOS

IR

Vibrations