Geometry & MOs

Info

ID:	185554
PubChem CID:	77314136
Reduced:	BN2O3C17H28 (1)
Stoich.:	AB2C3D17E28 (1)
Weight, g/mol:	273.136493
ΔH_f, kcal/mol:	-123.66
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773058
Charge, e:	0

Chem-info

IUPAC name:

6-methyl-5-oxo-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

Drug info:

PubChemData

Smile

[B](C(=O)C(C(=O)N1CC2CC3(CC3)CC2C1)C(C)(C)C)OCN

DOS

IR

Vibrations