Geometry & MOs

Info

ID:	81519
PubChem CID:	49854821
Reduced:	OSN10C23H30 (1)
Stoich.:	ABC10D23E30 (1)
Weight, g/mol:	520.211741
ΔH_f, kcal/mol:	77.21
Dipole, Da:	4.27
IP(EA), eV:	-8.54(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]urea

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)SC2=NC(=NC(=N2)N3CCN(CC3)C)NC4=NNC(=C4)/C=C/C

DOS

IR

Vibrations