Geometry & MOs

Info

ID:	445467
PubChem CID:	135267227
Reduced:	ClF2O3N6H35C38 (1)
Stoich.:	AB2C3D6E35F38 (1)
Weight, g/mol:	228.071034
ΔH_f, kcal/mol:	-79.99
Dipole, Da:	2.74
IP(EA), eV:	-8.44(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)NC2=C(C=C1)C)CC(=O)N[C@@H](CC3=CC(=CC(=C3)F)F)C4=C(C=CC(=N4)C#CC(C)(C)O)C5=C6C(=C(C=C5)Cl)C(=NN6C)N

DOS

IR

Vibrations