Geometry & MOs

Info

ID:	42799
PubChem CID:	8150020
Reduced:	SO2N3C17H26 (1)
Stoich.:	AB2C3D17E26 (1)
Weight, g/mol:	335.166748
ΔH_f, kcal/mol:	-69.7
Dipole, Da:	8.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835017
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-[(1S)-1-[[(2S)-1-methoxypropan-2-yl]amino]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)[NH2+][C@@H](C)COC

DOS

IR

Vibrations