Geometry & MOs

Info

ID:	42615
PubChem CID:	8149776
Reduced:	ClNSO5C15H20 (1)
Stoich.:	ABCD5E15F20 (1)
Weight, g/mol:	425.201122
ΔH_f, kcal/mol:	-211.03
Dipole, Da:	5.28
IP(EA), eV:	-10.14(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7R)-2-[(1S)-1-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)C[C@H](C(=O)OC)NC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)C

DOS

IR

Vibrations