Geometry & MOs

Info

ID:	81428
PubChem CID:	49854714
Reduced:	ClO2F3N8H20C23 (1)
Stoich.:	AB2C3D8E20F23 (1)
Weight, g/mol:	516.216827
ΔH_f, kcal/mol:	-117.31
Dipole, Da:	5.01
IP(EA), eV:	-9.14(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NC(=NC(=N1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)NC4=NNC(=C4)C

DOS

IR

Vibrations