Geometry & MOs

Info

ID:	335171
PubChem CID:	127254032
Reduced:	SN3O4H15C19 (1)
Stoich.:	AB3C4D15E19 (1)
Weight, g/mol:	431.232125
ΔH_f, kcal/mol:	-41.71
Dipole, Da:	4.45
IP(EA), eV:	-8.66(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-acetyl-8-(1,5-dimethylpyrazol-4-yl)-11-(3-methylbutyl)-2,5,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),3(7),9,12,14-pentaen-6-one

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)NC(=S)N)OC

DOS

IR

Vibrations