Geometry & MOs

Info

ID:	40705
PubChem CID:	8144556
Reduced:	FOSN4C14H17 (1)
Stoich.:	ABCD4E14F17 (1)
Weight, g/mol:	396.174573
ΔH_f, kcal/mol:	-9.59
Dipole, Da:	3.07
IP(EA), eV:	-8.41(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

cyclopropyl-[(4-methoxyphenyl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)CN2CCOCC2)C3=CC=C(C=C3)F

DOS

IR

Vibrations