Geometry & MOs

Info

ID:	181801
PubChem CID:	76794199
Reduced:	SF3O3N4C29H31 (1)
Stoich.:	AB3C3D4E29F31 (1)
Weight, g/mol:	501.13755
ΔH_f, kcal/mol:	-215.22
Dipole, Da:	5.87
IP(EA), eV:	-8.78(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-bromo-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CC(CCC1N2CCC(C2)CC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)(C4=NC=C(S4)C5=CN=CC=C5)O

DOS

IR

Vibrations