Geometry & MOs

Info

ID:	227982
PubChem CID:	87563170
Reduced:	SN3O10C13H23 (1)
Stoich.:	AB3C10D13E23 (1)
Weight, g/mol:	221.068808
ΔH_f, kcal/mol:	-435.82
Dipole, Da:	4.8
IP(EA), eV:	-9.9(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-formyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid

Drug info:

PubChemData

Smile

C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C([C@@H](C(=O)O)N)S

DOS

IR

Vibrations