Geometry & MOs

Info

ID:	42072
PubChem CID:	8149149
Reduced:	ClN4O5H11C13 (1)
Stoich.:	AB4C5D11E13 (1)
Weight, g/mol:	389.156184
ΔH_f, kcal/mol:	-82.92
Dipole, Da:	5.93
IP(EA), eV:	-9.54(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)CNC(=O)COC2=C(C(=O)NC=N2)[N+](=O)[O-]

DOS

IR

Vibrations