Geometry & MOs

Info

ID:	230113
PubChem CID:	87570242
Reduced:	FNO3C17H22 (1)
Stoich.:	ABC3D17E22 (1)
Weight, g/mol:	249.057198
ΔH_f, kcal/mol:	-122.87
Dipole, Da:	7.01
IP(EA), eV:	-9.26(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-cyano-2-sulfanylidene-5,7,8,9-tetrahydro-1H-pyrido[3,2-c]azepine-6-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)N(CC1=C(C(=CC=C1)OCCCC#C)F)C(=O)O

DOS

IR

Vibrations