Geometry & MOs

Info

ID:	41761
PubChem CID:	8147049
Reduced:	OSN3C23H30 (1)
Stoich.:	ABC3D23E30 (1)
Weight, g/mol:	395.203134
ΔH_f, kcal/mol:	-11.09
Dipole, Da:	8.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.839945
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2

DOS

IR

Vibrations