Geometry & MOs

Info

ID:	42158
PubChem CID:	8149252
Reduced:	SO2N4C23H29 (1)
Stoich.:	AB2C4D23E29 (1)
Weight, g/mol:	424.193297
ΔH_f, kcal/mol:	-29.83
Dipole, Da:	6.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.841912
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)[NH+]4CCN(CC4)C5=CC=C(C=C5)O

DOS

IR

Vibrations