Geometry & MOs

Info

ID:	342706
PubChem CID:	127265866
Reduced:	O2N3C15H23 (1)
Stoich.:	A2B3C15D23 (1)
Weight, g/mol:	327.104148
ΔH_f, kcal/mol:	-68.19
Dipole, Da:	5.51
IP(EA), eV:	-9.17(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid

Drug info:

PubChemData

Smile

CC1(CCCN(CC1)C(=O)CCC2=NC=CN=C2)OC

DOS

IR

Vibrations