Geometry & MOs

Info

ID:	42878
PubChem CID:	8150130
Reduced:	OS2N3C18H22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	359.112605
ΔH_f, kcal/mol:	12.71
Dipole, Da:	5.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.832915
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1S)-1-(thiophen-2-ylmethylamino)ethyl]-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)[NH2+]CC4=CC=CS4

DOS

IR

Vibrations