Geometry & MOs

Info

ID:	320459
PubChem CID:	126661269
Reduced:	ClOF2H17C19 (1)
Stoich.:	ABC2D17E19 (1)
Weight, g/mol:	247.085795
ΔH_f, kcal/mol:	-112.57
Dipole, Da:	1.74
IP(EA), eV:	-9.43(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[5-(benzotriazol-1-yl)pyridin-3-yl]prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1/C(=C(\C)/C(=O)C)/C)Cl)C2=C(C=C(C=C2)F)F

DOS

IR

Vibrations