Geometry & MOs

Info

ID:	42530
PubChem CID:	8149667
Reduced:	OS2N3C22H24 (1)
Stoich.:	AB2C3D22E24 (1)
Weight, g/mol:	410.13608
ΔH_f, kcal/mol:	45.13
Dipole, Da:	14.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.924313
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](CCC1=CC=CC=C1)[NH2+][C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations