Geometry & MOs

Info

ID:	340896
PubChem CID:	127263331
Reduced:	BClFN2O5C19H19 (1)
Stoich.:	ABCD2E5F19G19 (1)
Weight, g/mol:	163.040006
ΔH_f, kcal/mol:	-224.78
Dipole, Da:	5.53
IP(EA), eV:	-9.65(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])F)Cl

DOS

IR

Vibrations