Geometry & MOs

Info

ID:	41852
PubChem CID:	8147330
Reduced:	O2S2N3H18C19 (1)
Stoich.:	A2B2C3D18E19 (1)
Weight, g/mol:	272.035255
ΔH_f, kcal/mol:	32.8
Dipole, Da:	7.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820492
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]propanedinitrile

Drug info:

PubChemData

Smile

C[C@@H]1C2=C(CC[NH+]1CC3=NC4=C(C(=CS4)C5=CC=CO5)C(=O)N3)SC=C2

DOS

IR

Vibrations