Geometry & MOs

Info

ID:	41907
PubChem CID:	8147795
Reduced:	SN3O3C20H24 (1)
Stoich.:	AB3C3D20E24 (1)
Weight, g/mol:	379.135448
ΔH_f, kcal/mol:	-78.23
Dipole, Da:	18.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781596
Charge, e:	0

Chem-info

IUPAC name:

5-(furan-2-yl)-2-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C[NH2+][C@H](C3=CC=CC=C3)C(C)C)C(=O)OC

DOS

IR

Vibrations