Geometry & MOs

Info

ID:	49450
PubChem CID:	11533039
Reduced:	SO5C28H28 (1)
Stoich.:	AB5C28D28 (1)
Weight, g/mol:	476.188212
ΔH_f, kcal/mol:	-160.81
Dipole, Da:	6.39
IP(EA), eV:	-8.27(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(4a-benzyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-g]isoquinolin-6-yl)sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)C3=CC=C(C=C3)SC)OC(=O)C4=CC=C(C=C4)C

DOS

IR

Vibrations