Geometry & MOs

Info

ID:	219397
PubChem CID:	85148359
Reduced:	INOS2H18C20 (1)
Stoich.:	ABCD2E18F20 (1)
Weight, g/mol:	483.235828
ΔH_f, kcal/mol:	56.9
Dipole, Da:	2.14
IP(EA), eV:	-8.9(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]pyrazolidin-4-yl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CCSC12C(C(=C(S1)C3=CC=CC=C3)I)N(C2=O)CC4=CC=CC=C4

DOS

IR

Vibrations