Geometry & MOs

Info

ID:	444370
PubChem CID:	135262207
Reduced:	SCl2N3O3C27H29 (1)
Stoich.:	AB2C3D3E27F29 (1)
Weight, g/mol:	432.218621
ΔH_f, kcal/mol:	-101.1
Dipole, Da:	9.16
IP(EA), eV:	-8.49(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-[[4-[(3-fluoropyridin-4-yl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]cyclohexane-1,4-diamine

Drug info:

PubChemData

Smile

CC1=CSC2=C(C=C3C(=C12)[C@@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)OCCN6CCCC6)CCl)O.Cl

DOS

IR

Vibrations