Geometry & MOs

Info

ID:	132784
PubChem CID:	51420549
Reduced:	FON6C26H30 (1)
Stoich.:	ABC6D26E30 (1)
Weight, g/mol:	364.135782
ΔH_f, kcal/mol:	17.99
Dipole, Da:	7.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.118727
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-5-phenyl-4-(propylaminomethylidene)pyrazol-3-one

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)NC(=O)C(=C2)[C@H](C3=NN=NN3CC4=CC=C(C=C4)F)[NH+]5CCC[C@@H](C5)C

DOS

IR

Vibrations