Geometry & MOs

Info

ID:	327339
PubChem CID:	126689585
Reduced:	ClN3O3C14H15 (1)
Stoich.:	AB3C3D14E15 (1)
Weight, g/mol:	307.072369
ΔH_f, kcal/mol:	-36.09
Dipole, Da:	1.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.156982
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-[[6-chloro-4-(2-iminoazaniumylideneacetyl)pyridin-3-yl]methylidene]-3,3-dimethylbutanoate

Drug info:

PubChemData

Smile

CC(C)(C)/C(=C\C1=CN=C(C=C1/C(=C\[N+]#N)/O)Cl)/C(=O)O

DOS

IR

Vibrations