Geometry & MOs

Info

ID:	194809
PubChem CID:	78592859
Reduced:	FN2O3H17C19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	396.174573
ΔH_f, kcal/mol:	-73.97
Dipole, Da:	4.6
IP(EA), eV:	-8.68(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=CC=C(C=C2)F)OC

DOS

IR

Vibrations