Geometry & MOs

Info

ID:	425088
PubChem CID:	135125138
Reduced:	SF2O4N5C20H21 (1)
Stoich.:	AB2C4D5E20F21 (1)
Weight, g/mol:	504.284889
ΔH_f, kcal/mol:	-151.05
Dipole, Da:	10.61
IP(EA), eV:	-9.25(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

Drug info:

PubChemData

Smile

CC1COC2=NC(=NC=C2O1)/C(=C/C3=CC(=C(C=C3)F)C4(CS(=O)(=O)N(C(=N4)N)C)C)/F

DOS

IR

Vibrations