Geometry & MOs

Info

ID:	186010
PubChem CID:	77378573
Reduced:	FO4N7C26H29 (1)
Stoich.:	AB4C7D26E29 (1)
Weight, g/mol:	377.132426
ΔH_f, kcal/mol:	-63.99
Dipole, Da:	4.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.119347
Charge, e:	0

Chem-info

IUPAC name:

4-(2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-trien-8-yl)-5-(trifluoromethyl)triazole-1-carbonitrile

Drug info:

PubChemData

Smile

CC1(CCC(O1)C2=NC(=NO2)C3=C4C(=O)[N+](=C5C(C(=CC=C5N4C=N3)F)C#N)CCN6CCC(CC6)O)C

DOS

IR

Vibrations