Geometry & MOs

Info

ID:	82694
PubChem CID:	49856355
Reduced:	ClO12C28H29 (1)
Stoich.:	AB12C28D29 (1)
Weight, g/mol:	310.142976
ΔH_f, kcal/mol:	-496.81
Dipole, Da:	6.9
IP(EA), eV:	-9.12(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5R)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)OC)Cl)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations