Geometry & MOs

Info

ID:	412600
PubChem CID:	135085497
Reduced:	NOC16H26 (1)
Stoich.:	ABC16D26 (1)
Weight, g/mol:	249.209264
ΔH_f, kcal/mol:	-0.98
Dipole, Da:	1.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.865837
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S,3S)-1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylaziridin-2-yl]-2,4-dimethylpentan-3-ol

Drug info:

PubChemData

Smile

C[C@H]1[C@H](N1CC2=C[CH-]C=C2)C(C(C)C)(C(C)C)O

DOS

IR

Vibrations