Geometry & MOs

Info

ID:	150343
PubChem CID:	53790031
Reduced:	BrPF2N3O3C36H39 (1)
Stoich.:	ABC2D3E3F36G39 (1)
Weight, g/mol:	451.210721
ΔH_f, kcal/mol:	-190.27
Dipole, Da:	4.24
IP(EA), eV:	-9.22(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[6-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OP(=O)(C(C1=CC=C(C=C1)CC(CC2=CC=C(C=C2)Br)(C3=CC=CC=C3)N4C5=CC=CC=C5N=N4)(F)F)OC(C)(C)C

DOS

IR

Vibrations