Geometry & MOs

Info

ID:	186003
PubChem CID:	77377023
Reduced:	ClO2N6C17H21 (1)
Stoich.:	AB2C6D17E21 (1)
Weight, g/mol:	338.196743
ΔH_f, kcal/mol:	-4.36
Dipole, Da:	9.89
IP(EA), eV:	-8.97(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[4-(2-methylcyclopropyl)triazol-1-yl]-2,4,7,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,8-triene

Drug info:

PubChemData

Smile

CN1C(=O)C2C(CCCC2Cl)N3C1=C(N=C3)N4C=C(N=N4)C5CCOC5

DOS

IR

Vibrations