Geometry & MOs

Info

ID:	46646
PubChem CID:	10525903
Reduced:	BrF2N2O2C18H21 (1)
Stoich.:	AB2C2D2E18F21 (1)
Weight, g/mol:	415.174336
ΔH_f, kcal/mol:	-154.97
Dipole, Da:	5.43
IP(EA), eV:	-8.99(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1,4,5-trimethyl-6-oxopyridazin-3-yl)oxy-3,4-dihydrochromene-6-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C(N(C(=N1)C)CCCCBr)C2=CC(=C(C=C2)F)F)C(=O)OC

DOS

IR

Vibrations