Geometry & MOs

Info

ID:	171640
PubChem CID:	75409114
Reduced:	SN4O6H18C25 (1)
Stoich.:	AB4C6D18E25 (1)
Weight, g/mol:	504.198383
ΔH_f, kcal/mol:	-32.72
Dipole, Da:	15.08
IP(EA), eV:	-9.28(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC=CC=C32)/C=C(/C#N)\C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])O

DOS

IR

Vibrations