Geometry & MOs

Info

ID:	228263
PubChem CID:	87563772
Reduced:	PC4O4H9 (1)
Stoich.:	AB4C4D9 (1)
Weight, g/mol:	663.259243
ΔH_f, kcal/mol:	-209.39
Dipole, Da:	5.22
IP(EA), eV:	-10.6(0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[7,7-bis(2-fluoroethyl)-4-(3-oxa-2-azabicyclo[3.2.1]octan-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ium-2-yl]phenyl]-3-pyridin-4-ylurea;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(OC(=O)C)OP=O

DOS

IR

Vibrations