Geometry & MOs

Info

ID:	449377
PubChem CID:	135298114
Reduced:	ClFO2N5C28H29 (1)
Stoich.:	ABC2D5E28F29 (1)
Weight, g/mol:	508.154515
ΔH_f, kcal/mol:	-9.9
Dipole, Da:	5.44
IP(EA), eV:	-8.36(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[1-(3,5-dichloropyridin-4-yl)ethoxy]-3-[(E)-2-[5-(piperidin-1-ylmethyl)pyrimidin-2-yl]ethenyl]-1H-indazole

Drug info:

PubChemData

Smile

CC1=CN=CC(=C1[C@@H](C)OC2=CC3=C(NN=C3C=C2)/C=C(/C4=CN=C(C=C4)CN5CCC(C5)OC)\F)Cl

DOS

IR

Vibrations