Geometry & MOs

Info

ID:	309885
PubChem CID:	126564371
Reduced:	PO2C24H36 (1)
Stoich.:	AB2C24D36 (1)
Weight, g/mol:	557.276195
ΔH_f, kcal/mol:	-72.92
Dipole, Da:	7.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.942697
Charge, e:	0

Chem-info

IUPAC name:

[2-fluoro-3-[2-[4-[2-methyl-3-(oxan-2-yloxy)propoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

Drug info:

PubChemData

Smile

CCCCC(OC)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C(CCCC)OC

DOS

IR

Vibrations