Geometry & MOs

Info

ID:	186991
PubChem CID:	77513011
Reduced:	SO2N6C26H26 (1)
Stoich.:	AB2C6D26E26 (1)
Weight, g/mol:	458.244167
ΔH_f, kcal/mol:	48.38
Dipole, Da:	12.69
IP(EA), eV:	-8.72(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]-2-methylpiperazin-1-yl]-4-hydroxybutanamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)O)C4=CC=C(C=C4)N(C)CC5=CN=CC=C5)C

DOS

IR

Vibrations