Geometry & MOs

Info

ID:	248279
PubChem CID:	103080190
Reduced:	ClSO2N3C8H12 (1)
Stoich.:	ABC2D3E8F12 (1)
Weight, g/mol:	265.153875
ΔH_f, kcal/mol:	7.59
Dipole, Da:	5.42
IP(EA), eV:	-8.86(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-2-(1-methyl-4-nitropyrazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

Drug info:

PubChemData

Smile

CC(CCCl)SC1=NN(C=C1[N+](=O)[O-])C

DOS

IR

Vibrations