Geometry & MOs

Info

ID:	447853
PubChem CID:	135286365
Reduced:	FON7H24C32 (1)
Stoich.:	ABC7D24E32 (1)
Weight, g/mol:	479.121211
ΔH_f, kcal/mol:	145.12
Dipole, Da:	7.37
IP(EA), eV:	-8.61(-2.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[[3-chloro-6-[4-(1,2-dihydroxyethyl)phenyl]-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNCC2=CC(=CN=C2)C3=CC\4=C(NN/C4=C\5/C=C6C(=N5)C=CN=C6C7=CC(=CC(=C7)F)O)N=C3

DOS

IR

Vibrations