Geometry & MOs

Info

ID:	378947
PubChem CID:	134228493
Reduced:	FN2C12H15 (1)
Stoich.:	AB2C12D15 (1)
Weight, g/mol:	596.283507
ΔH_f, kcal/mol:	-25.49
Dipole, Da:	3.81
IP(EA), eV:	-8.92(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1F)N(C=N2)C(C)C

DOS

IR

Vibrations