Geometry & MOs

Info

ID:	324165
PubChem CID:	126677054
Reduced:	OF2N7C17H19 (1)
Stoich.:	AB2C7D17E19 (1)
Weight, g/mol:	321.170194
ΔH_f, kcal/mol:	-35.27
Dipole, Da:	5.05
IP(EA), eV:	-8.42(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[1-[(3-aminophenyl)methyl]pyrazol-4-yl]methyl]-7-methyl-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C=C(C=N2)CC3=CC(=NC(=C3N)NN)N)OC(F)F

DOS

IR

Vibrations