Geometry & MOs

Info

ID:	189037
PubChem CID:	77807270
Reduced:	KO3N5C11H15 (1)
Stoich.:	AB3C5D11E15 (1)
Weight, g/mol:	498.204274
ΔH_f, kcal/mol:	-96.11
Dipole, Da:	6.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770136
Charge, e:	0

Chem-info

IUPAC name:

5-(difluoromethyl)-1-[1-(3,5-difluorophenyl)ethyl]-2-ethylidene-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-3-amine

Drug info:

PubChemData

Smile

C1C(C1(CN2C=NC3C2=NC(=NC3=O)N)CO)CO.[K]

DOS

IR

Vibrations