Geometry & MOs

Info

ID:	150105
PubChem CID:	53789791
Reduced:	ClO4N5C12H14 (1)
Stoich.:	AB4C5D12E14 (1)
Weight, g/mol:	366.135285
ΔH_f, kcal/mol:	-36.13
Dipole, Da:	7.19
IP(EA), eV:	-10.07(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[3-(3-fluoro-2,4,7,8,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,9,12,14-hexaen-8-yl)triazol-4-yl]methyl]cyclopropan-1-ol

Drug info:

PubChemData

Smile

CCC(=O)N1COCN(C1=N[N+](=O)[O-])CC2=CN=C(C=C2)Cl

DOS

IR

Vibrations