Geometry & MOs

Info

ID:	133300
PubChem CID:	51505548
Reduced:	SO3N4C21H29 (1)
Stoich.:	AB3C4D21E29 (1)
Weight, g/mol:	416.188212
ΔH_f, kcal/mol:	-74.43
Dipole, Da:	2.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762596
Charge, e:	0

Chem-info

IUPAC name:

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4R)-4-hydroxy-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]acetamide

Drug info:

PubChemData

Smile

CCC1=NN=C(S1)NC(=O)C[NH+]2CCC3(CC2)C[C@H](C4=C(O3)C=C(C(=C4)C)C)O

DOS

IR

Vibrations