Geometry & MOs

Info

ID:	163614
PubChem CID:	58097988
Reduced:	FN3O3H24C26 (1)
Stoich.:	AB3C3D24E26 (1)
Weight, g/mol:	504.255898
ΔH_f, kcal/mol:	-22.6
Dipole, Da:	6.97
IP(EA), eV:	-8.79(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C=C1[C@@H]([C@H]1CN2C(=O)C3=CC=CC=C3C2=O)CN4CCC(CC4)C5=NOC6=C5C=CC(=C6)F

DOS

IR

Vibrations