Geometry & MOs

Info

ID:	192909
PubChem CID:	78323781
Reduced:	O2F3N6C21H23 (1)
Stoich.:	A2B3C6D21E23 (1)
Weight, g/mol:	449.167474
ΔH_f, kcal/mol:	-180.42
Dipole, Da:	2.45
IP(EA), eV:	-8.96(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)N1CCC(CC1)NC2=NC=C(C(=N2)NC3=CC=CC=C3NC(=O)C=C)C(F)(F)F

DOS

IR

Vibrations