Geometry & MOs

Info

ID:	220627
PubChem CID:	85198089
Reduced:	N4O4C17H19 (1)
Stoich.:	A4B4C17D19 (1)
Weight, g/mol:	342.11371
ΔH_f, kcal/mol:	-90.89
Dipole, Da:	2.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.230152
Charge, e:	0

Chem-info

IUPAC name:

(3-hydroxy-2-propan-2-yloxy-3,6-dihydro-2H-pyran-6-yl)methyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=C2N=C(NN2C(=O)[N+](=C1)C3CC(C(O3)CO)O)C4=CC=CC=C4

DOS

IR

Vibrations