Geometry & MOs

Info

ID:	85253
PubChem CID:	49873147
Reduced:	O2C33H48 (1)
Stoich.:	A2B33C48 (1)
Weight, g/mol:	442.166585
ΔH_f, kcal/mol:	-110.72
Dipole, Da:	2.84
IP(EA), eV:	-8.65(0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCC1=CC(=C(C(=C1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)[C@@H]3C=C(CC[C@H]3C(=C)C)C)O

DOS

IR

Vibrations