Geometry & MOs

Info

ID:	42064
PubChem CID:	8149118
Reduced:	N3O4H11C12 (1)
Stoich.:	A3B4C11D12 (1)
Weight, g/mol:	385.128255
ΔH_f, kcal/mol:	-38.46
Dipole, Da:	8.29
IP(EA), eV:	-9.69(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1COC2=C(C(=O)NC=N2)[N+](=O)[O-]

DOS

IR

Vibrations