Geometry & MOs

Info

ID:	429803
PubChem CID:	135169856
Reduced:	O2F3N5H18C22 (1)
Stoich.:	A2B3C5D18E22 (1)
Weight, g/mol:	483.118606
ΔH_f, kcal/mol:	-131.55
Dipole, Da:	6.19
IP(EA), eV:	-9.05(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-3-N-[3-chloro-4-(triazol-2-yl)phenyl]-2-[N-isoquinolin-8-yl-C-(trifluoromethyl)carbonimidoyl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

C1CC1C2=NC=CC(=C2)NC(=O)/C(=C/N)/C(=NC3=CC=CC4=C3C=CNC4=O)C(F)(F)F

DOS

IR

Vibrations