Geometry & MOs

Info

ID:	40546
PubChem CID:	8144310
Reduced:	SO2N4C18H27 (1)
Stoich.:	AB2C4D18E27 (1)
Weight, g/mol:	362.177647
ΔH_f, kcal/mol:	-74.64
Dipole, Da:	5.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.805892
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-2-[methyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[NH+](C)CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1

DOS

IR

Vibrations