Geometry & MOs

Info

ID:	139179
PubChem CID:	52486784
Reduced:	BrSN3O3C18H29 (1)
Stoich.:	ABC3D3E18F29 (1)
Weight, g/mol:	433.140449
ΔH_f, kcal/mol:	-92.49
Dipole, Da:	6.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753498
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-chloro-2-methoxy-4-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate

Drug info:

PubChemData

Smile

C[C@H]1CCCC[NH+]1CCCNC(=O)CCNS(=O)(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations