Geometry & MOs

Info

ID:	141692
PubChem CID:	52917933
Reduced:	O2N6C17H18 (1)
Stoich.:	A2B6C17D18 (1)
Weight, g/mol:	543.205259
ΔH_f, kcal/mol:	31.24
Dipole, Da:	1.8
IP(EA), eV:	-9.05(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[12-(1H-indazol-4-yl)-4-[(4-methylsulfonylphenyl)methyl]-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-10-yl]morpholine

Drug info:

PubChemData

Smile

C1CC(CC1C(C(C#N)O)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)O

DOS

IR

Vibrations