Geometry & MOs

Info

ID:	341715
PubChem CID:	127264408
Reduced:	F2N6O8C47H50 (1)
Stoich.:	A2B6C8D47E50 (1)
Weight, g/mol:	156.11503
ΔH_f, kcal/mol:	-344.87
Dipole, Da:	6.89
IP(EA), eV:	-8.62(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3,5-dimethylhept-2-enoic acid

Drug info:

Smile

CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)OC(C)(C)C.C(=O)(C(=O)O)O

DOS

IR

Vibrations