Geometry & MOs

Info

ID:	229326
PubChem CID:	87567415
Reduced:	S2F4N6O7H28C31 (1)
Stoich.:	A2B4C6D7E28F31 (1)
Weight, g/mol:	184.14633
ΔH_f, kcal/mol:	-334.03
Dipole, Da:	4.87
IP(EA), eV:	-9.36(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-ethyl-2-methyloct-5-enoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C[C@@H](C(=O)NC(CC2=CC=C(C=C2)C(F)(F)F)C(=O)O)N3C=C(N=N3)COC4=CC5=C(C=C4)N=C(S5)S(=O)(=O)N)OCCF

DOS

IR

Vibrations