Geometry & MOs

Info

ID:	435765
PubChem CID:	135192364
Reduced:	ClF2O2N8H25C27 (1)
Stoich.:	AB2C2D8E25F27 (1)
Weight, g/mol:	309.079266
ΔH_f, kcal/mol:	-66.5
Dipole, Da:	4.93
IP(EA), eV:	-9.2(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)/C(=N\C(F)F)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C5C(=CC(=C4)Cl)NC=N5

DOS

IR

Vibrations