Geometry & MOs

Info

ID:	42472
PubChem CID:	8149594
Reduced:	SN2O4C22H23 (1)
Stoich.:	AB2C4D22E23 (1)
Weight, g/mol:	410.130028
ΔH_f, kcal/mol:	-50.23
Dipole, Da:	4.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755665
Charge, e:	0

Chem-info

IUPAC name:

[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(furan-2-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C[NH+](CN2C(=O)C3=CC=CO3)C[C@H]4COC5=CC=CC=C5O4)C

DOS

IR

Vibrations