Geometry & MOs

Info

ID:	121083
PubChem CID:	50755297
Reduced:	ClN3O3H20C21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	389.196408
ΔH_f, kcal/mol:	-87.64
Dipole, Da:	4.47
IP(EA), eV:	-9.15(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indol-5-yl]-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)CN2C(=O)C=CN(C2=O)CC3=CC=CC=C3Cl

DOS

IR

Vibrations