Geometry & MOs

Info

ID:	193773
PubChem CID:	78434625
Reduced:	Cl2N4H15C18 (1)
Stoich.:	A2B4C15D18 (1)
Weight, g/mol:	399.094796
ΔH_f, kcal/mol:	117.55
Dipole, Da:	13.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819356
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-5-cyano-6-oxopyrimidin-4-yl]ethenyl-dimethylazanium

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C=C[NH+](C)C)C#N)C2=C(C=CC=C2Cl)Cl)C#N

DOS

IR

Vibrations