Geometry & MOs

Info

ID:	42201
PubChem CID:	8149300
Reduced:	OSN3C17H26 (1)
Stoich.:	ABC3D17E26 (1)
Weight, g/mol:	319.171834
ΔH_f, kcal/mol:	-35.53
Dipole, Da:	6.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827050
Charge, e:	0

Chem-info

IUPAC name:

(7R)-2-[(1R)-1-(butylamino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCC[NH2+][C@H](C)C1=NC2=C(C3=C(S2)C[C@@H](CC3)C)C(=O)N1

DOS

IR

Vibrations