Geometry & MOs

Info

ID:	343858
PubChem CID:	127267034
Reduced:	SO2N3C13H15 (1)
Stoich.:	AB2C3D13E15 (1)
Weight, g/mol:	294.132805
ΔH_f, kcal/mol:	-53.32
Dipole, Da:	3.85
IP(EA), eV:	-8.8(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-nitropyridine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)N=C(S2)N3C[C@@H](C[C@H]3C(=O)N)O

DOS

IR

Vibrations