Geometry & MOs

Info

ID:	41660
PubChem CID:	8146714
Reduced:	O2N3C21H25 (1)
Stoich.:	A2B3C21D25 (1)
Weight, g/mol:	406.111304
ΔH_f, kcal/mol:	-40.83
Dipole, Da:	1.63
IP(EA), eV:	-9.09(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-ynoxyphenyl)pent-4-enoate

Drug info:

PubChemData

Smile

CC[C@@]1(C(=O)N(C(=O)N1)CN(CC)CC2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations