Geometry & MOs

Info

ID:	42169
PubChem CID:	8149263
Reduced:	SO2N4C23H31 (1)
Stoich.:	AB2C4D23E31 (1)
Weight, g/mol:	426.208947
ΔH_f, kcal/mol:	-38.09
Dipole, Da:	6.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812506
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)O)C

DOS

IR

Vibrations