Geometry & MOs

Info

ID:	449322
PubChem CID:	135297613
Reduced:	F2O2N3H23C24 (1)
Stoich.:	A2B2C3D23E24 (1)
Weight, g/mol:	455.156909
ΔH_f, kcal/mol:	-98.76
Dipole, Da:	8.53
IP(EA), eV:	-9.94(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]-5-fluoro-N-(2-hydroxyethyl)pyrimidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1CC[C@](C2=NN=C(C=C12)C3=C(C=CC=C3F)F)(C)C4=NC=CC(=C4)C(=O)O

DOS

IR

Vibrations