Geometry & MOs

Info

ID:	127574
PubChem CID:	51007008
Reduced:	ClNSO5C20H22 (1)
Stoich.:	ABCD5E20F22 (1)
Weight, g/mol:	220.084792
ΔH_f, kcal/mol:	-164.21
Dipole, Da:	7.1
IP(EA), eV:	-9.64(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@H]([C@H]([C@@H]3CO[C@H]2O3)OCC4=CC=CC=C4)Cl

DOS

IR

Vibrations