Geometry & MOs

Info

ID:	323983
PubChem CID:	126676714
Reduced:	ClFPN3O8C21H26 (1)
Stoich.:	ABCD3E8F21G26 (1)
Weight, g/mol:	869.28416
ΔH_f, kcal/mol:	-445.25
Dipole, Da:	6.31
IP(EA), eV:	-9.58(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1C[C@@H]([C@@H](O1)N2C=CC(=O)NC2=O)Cl)OC3=CC=C(C=C3)F

DOS

IR

Vibrations