Geometry & MOs

Info

ID:

228264

PubChem CID:

87563775

Reduced:

O4F5N7C31H34 (1)

Stoich.:

A4B5C7D31E34 (1)

Weight, g/mol:

550.274205

ΔHf, kcal/mol:

-292.97

Dipole, Da:

15.3

IP(EA), eV:

 -9.17(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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

Drug info:

PubChemData

Smile

C1CC2CC1CON2C3=NC(=NC4=C3CC[N+](C4)(CCF)CCF)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations