Geometry & MOs

Info

ID:	429658
PubChem CID:	135169708
Reduced:	BrN2O2C7H9 (1)
Stoich.:	AB2C2D7E9 (1)
Weight, g/mol:	522.093119
ΔH_f, kcal/mol:	-38.23
Dipole, Da:	5.27
IP(EA), eV:	-9.15(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[3-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C(=O)N1)Br)NOC

DOS

IR

Vibrations