Geometry & MOs

Info

ID:	264107
PubChem CID:	103428970
Reduced:	N3O3C15H17 (1)
Stoich.:	A3B3C15D17 (1)
Weight, g/mol:	277.131408
ΔH_f, kcal/mol:	-82.4
Dipole, Da:	4.8
IP(EA), eV:	-9.36(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,6-dimethyl-2-(1,4-oxazepane-4-carbonyl)benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)C)C(=O)O)C(=O)NCC2=CN(N=C2)C

DOS

IR

Vibrations