Geometry & MOs

Info

ID:	139803
PubChem CID:	52600191
Reduced:	SO2N5C25H26 (1)
Stoich.:	AB2C5D25E26 (1)
Weight, g/mol:	288.183778
ΔH_f, kcal/mol:	19.2
Dipole, Da:	14.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.136775
Charge, e:	0

Chem-info

IUPAC name:

[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-cyclopropyl-1,2-oxazol-3-yl)methanone

Drug info:

PubChemData

Smile

C1CN(CCN1CC2CC(=O)N3C=CSC3[NH2+]2)C(=O)C4=CC5=CC=CC=C5C6=C4N=CC=C6

DOS

IR

Vibrations