Geometry & MOs

Info

ID:	41671
PubChem CID:	8146756
Reduced:	OSN3C24H32 (1)
Stoich.:	ABC3D24E32 (1)
Weight, g/mol:	409.218784
ΔH_f, kcal/mol:	-16.81
Dipole, Da:	8.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833242
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2

DOS

IR

Vibrations