Geometry & MOs

Info

ID:	429756
PubChem CID:	135169807
Reduced:	ClO3N5C10H14 (1)
Stoich.:	AB3C5D10E14 (1)
Weight, g/mol:	418.105735
ΔH_f, kcal/mol:	-33.47
Dipole, Da:	2.26
IP(EA), eV:	-8.59(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-amino-N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-2-(isoquinolin-4-yliminomethyl)prop-2-enamide

Drug info:

PubChemData

Smile

COC(=O)/C(=C/N)/N(C1=C(C=C(C=N1)NOC)Cl)N

DOS

IR

Vibrations