Geometry & MOs

Info

ID:	228271
PubChem CID:	87563784
Reduced:	Cl2F4O5N7H37C40 (1)
Stoich.:	A2B4C5D7E37F40 (1)
Weight, g/mol:	165.053826
ΔH_f, kcal/mol:	-273.38
Dipole, Da:	8.85
IP(EA), eV:	-8.77(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyanopropanoic acid;propanedinitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(O1)C(F)(F)F)C(=O)N2CC[C@H](C2)NC3=NC4=C(O3)C=C(C=C4)Cl.C1CCN(C1)C2=C(C(=CC=C2)F)C(=O)N3CC[C@H](C3)NC4=NC5=C(O4)C=C(C=C5)Cl

DOS

IR

Vibrations