Geometry & MOs

Info

ID:	42828
PubChem CID:	8150064
Reduced:	OSN3C21H26 (1)
Stoich.:	ABC3D21E26 (1)
Weight, g/mol:	382.10478
ΔH_f, kcal/mol:	-3.2
Dipole, Da:	7.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.844719
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)[NH2+]CC4=CC=C(C=C4)C

DOS

IR

Vibrations