Geometry & MOs

Info

ID:	41538
PubChem CID:	8146183
Reduced:	SO2N5C16H24 (1)
Stoich.:	AB2C5D16E24 (1)
Weight, g/mol:	395.110376
ΔH_f, kcal/mol:	-17.98
Dipole, Da:	9.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820343
Charge, e:	0

Chem-info

IUPAC name:

2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCC[NH+](C1)CN2C(=S)N3C(=CC(=NC3=N2)C)C

DOS

IR

Vibrations