Geometry & MOs

Info

ID:	138201
PubChem CID:	52327319
Reduced:	OSN5H18C19 (1)
Stoich.:	ABC5D18E19 (1)
Weight, g/mol:	212.116092
ΔH_f, kcal/mol:	79.78
Dipole, Da:	9.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.041781
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(1S,4R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)[N+]2=C(C(=CC3=C(N4C(=NC3=O)SC=N4)N)C=C2C)C

DOS

IR

Vibrations