Geometry & MOs

Info

ID:	314669
PubChem CID:	126622619
Reduced:	ClF2N3O4H24C27 (1)
Stoich.:	AB2C3D4E24F27 (1)
Weight, g/mol:	217.095023
ΔH_f, kcal/mol:	-197.81
Dipole, Da:	6.84
IP(EA), eV:	-9.04(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-2-methoxycarbonylazepane-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C(=O)N)CC(=O)N(C2=CC=CC(=C2F)C3=CC=CC=C3Cl)C(=O)[C@@H]4C[C@H](CN4)F

DOS

IR

Vibrations