Geometry & MOs

Info

ID:	41896
PubChem CID:	8147675
Reduced:	OSN3C21H26 (1)
Stoich.:	ABC3D21E26 (1)
Weight, g/mol:	390.164009
ΔH_f, kcal/mol:	2.85
Dipole, Da:	7.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829912
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-2-methyl-1-phenylpropyl]-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=CC=CC=C1)[NH2+]CC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2

DOS

IR

Vibrations