Geometry & MOs

Info

ID:	31909
PubChem CID:	3723245
Reduced:	SCl2N2O3H14C18 (1)
Stoich.:	AB2C2D3E14F18 (1)
Weight, g/mol:	447.232937
ΔH_f, kcal/mol:	-44.43
Dipole, Da:	4.81
IP(EA), eV:	-8.9(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C=C2C(=O)N=C(S2)NC3=CC(=CC(=C3)Cl)Cl)OC

DOS

IR

Vibrations