Geometry & MOs

Info

ID:	372991
PubChem CID:	131308184
Reduced:	SO3C12H12 (1)
Stoich.:	AB3C12D12 (1)
Weight, g/mol:	206.080376
ΔH_f, kcal/mol:	-96.43
Dipole, Da:	4.32
IP(EA), eV:	-8.94(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-amino-3-(3-methyl-5-nitropyridin-2-yl)propanenitrile

Drug info:

PubChemData

Smile

CC1=C2C(=CC(=C1OC)CC(=O)O)C=CS2

DOS

IR

Vibrations