Geometry & MOs

Info

ID:	400553
PubChem CID:	135048309
Reduced:	BrB2C22H40 (1)
Stoich.:	AB2C22D40 (1)
Weight, g/mol:	197.177964
ΔH_f, kcal/mol:	-71.87
Dipole, Da:	2.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755107
Charge, e:	0

Chem-info

IUPAC name:

(1S,9S)-13-azabicyclo[7.3.1]tridecan-5-ol

Drug info:

PubChemData

Smile

B1(C2CCCC1CCC2)C([B-]3(C4CCCC3CCC4)C)CCCCBr

DOS

IR

Vibrations