Geometry & MOs

Info

ID:	171338
PubChem CID:	75361936
Reduced:	N2O3C25H32 (1)
Stoich.:	A2B3C25D32 (1)
Weight, g/mol:	399.095395
ΔH_f, kcal/mol:	-144.73
Dipole, Da:	4.11
IP(EA), eV:	-9.35(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile

Drug info:

PubChemData

Smile

CC(=O)C1=CC2=C(CCN(CC2)C(=O)CNC(=O)C34CC5CC(C3)CC(C5)C4)C=C1

DOS

IR

Vibrations