Geometry & MOs

Info

ID:	333984
PubChem CID:	127252536
Reduced:	N3O4C23H25 (1)
Stoich.:	A3B4C23D25 (1)
Weight, g/mol:	445.247775
ΔH_f, kcal/mol:	-108.11
Dipole, Da:	2.66
IP(EA), eV:	-8.21(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-acetyl-11-(3-methylbutyl)-8-(1-propan-2-ylpyrazol-4-yl)-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=CC2=C(C=C1)NC3=C2CCCC3NC(=O)NCC4COC5=CC=CC=C5O4

DOS

IR

Vibrations