Geometry & MOs

Info

ID:	42644
PubChem CID:	8149809
Reduced:	SO2N4C19H29 (1)
Stoich.:	AB2C4D19E29 (1)
Weight, g/mol:	377.201122
ΔH_f, kcal/mol:	-78.91
Dipole, Da:	9.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816605
Charge, e:	1

Chem-info

IUPAC name:

1-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCC(CC3)C(=O)N)C

DOS

IR

Vibrations