Geometry & MOs

Info

ID:	435799
PubChem CID:	135192450
Reduced:	Cl2F2O2N7H27C29 (1)
Stoich.:	A2B2C2D7E27F29 (1)
Weight, g/mol:	307.083602
ΔH_f, kcal/mol:	-72.35
Dipole, Da:	2.58
IP(EA), eV:	-8.46(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-5-chlorophenyl]-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1C(CCC(C2=CC(=CC(=C2)C3=C(C=NN3C)NC1=O)F)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N/C=C(\N)/Cl)F

DOS

IR

Vibrations