Geometry & MOs

Info

ID:	442416
PubChem CID:	135251927
Reduced:	NOH5C6 (3)
Stoich.:	ABC5D6 (3)
Weight, g/mol:	636.106803
ΔH_f, kcal/mol:	-35.65
Dipole, Da:	7.7
IP(EA), eV:	-8.66(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyanoquinolin-6-yl]amino]-3-oxopropyl] ethanethioate

Drug info:

PubChemData

Smile

CC(=O)NC1=CC(=C(C=C1)N/C=C/C#N)C(=O)OC2=CC=CC=C2

DOS

IR

Vibrations