Geometry & MOs

Info

ID:	435591
PubChem CID:	135191876
Reduced:	ClO3C24H31 (1)
Stoich.:	AB3C24D31 (1)
Weight, g/mol:	409.289326
ΔH_f, kcal/mol:	-126.49
Dipole, Da:	4.31
IP(EA), eV:	-8.78(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

14-[4-(4-fluorophenyl)hexyl]-4-methyl-1,4,14-triazatricyclo[7.6.1.05,16]hexadeca-5,7,9(16)-triene

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CC/C=C(\C)/C(=O)C)O)C=C2CCCC2

DOS

IR

Vibrations