Geometry & MOs

Info

ID:	435807
PubChem CID:	135192475
Reduced:	ClO2F3N7H29C31 (1)
Stoich.:	AB2C3D7E29F31 (1)
Weight, g/mol:	320.058865
ΔH_f, kcal/mol:	-117.55
Dipole, Da:	6.58
IP(EA), eV:	-8.97(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-amino-3-[N-amino-4-chloro-3-fluoro-2-(4-oxo-1H-pyrimidin-6-yl)anilino]prop-2-enenitrile

Drug info:

PubChemData

Smile

CC1CCCC(C2=CC=CC(=C2)C3=C(C=NC=C3)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/C(F)(F)F)\N)N

DOS

IR

Vibrations