Geometry & MOs

Info

ID:	144204
PubChem CID:	53332065
Reduced:	O2F3N5H22C25 (1)
Stoich.:	A2B3C5D22E25 (1)
Weight, g/mol:	449.166331
ΔH_f, kcal/mol:	-104.37
Dipole, Da:	5.53
IP(EA), eV:	-8.51(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(4-butoxyphenyl)-4-[(3,4-difluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)C2=NN3C=CN4C(=NN(C4=O)CC5=CC(=CC=C5)C(F)(F)F)C3=C2

DOS

IR

Vibrations