Geometry & MOs

Info

ID:	429771
PubChem CID:	135169823
Reduced:	ClSF3N8C22H22 (1)
Stoich.:	ABC3D8E22F22 (1)
Weight, g/mol:	513.092785
ΔH_f, kcal/mol:	8.04
Dipole, Da:	3.4
IP(EA), eV:	-8.51(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(aminomethylidene)-N-[3-chloro-4-(4-formyltriazol-2-yl)phenyl]-4,4,4-trifluoro-3-quinolin-5-yliminobutanamide

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1NC(=C)/C(=C/N)/C(=NC2=C3C(=CC=C2)SCN3C)C(F)(F)F)Cl)N/N=C\C=N

DOS

IR

Vibrations