Geometry & MOs

Info

ID:	144202
PubChem CID:	53332063
Reduced:	ClFO2N5H21C24 (1)
Stoich.:	ABC2D5E21F24 (1)
Weight, g/mol:	461.186318
ΔH_f, kcal/mol:	2.36
Dipole, Da:	2.21
IP(EA), eV:	-8.47(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(4-butoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)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=C(C=C(C=C5)F)Cl)C3=C2

DOS

IR

Vibrations