Geometry & MOs

Info

ID:	429930
PubChem CID:	135169985
Reduced:	OSI2N3H7C9 (1)
Stoich.:	ABC2D3E7F9 (1)
Weight, g/mol:	504.175136
ΔH_f, kcal/mol:	47.04
Dipole, Da:	4.51
IP(EA), eV:	-9.38(-2.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(1,1-difluoroethyl)-4-[1-[[(2E,4E)-5-phosphanyl-6-(triazol-2-yl)hexa-2,4-dien-3-yl]amino]ethenyl]pyrazol-1-yl]isoquinoline-1-carbonitrile

Drug info:

PubChemData

Smile

CNC(=O)C1=CC2=C(N=C1)N(C=C2I)SI

DOS

IR

Vibrations