Geometry & MOs

Info

ID:	43558
PubChem CID:	10321466
Reduced:	BrSO5N6C13H17 (1)
Stoich.:	ABC5D6E13F17 (1)
Weight, g/mol:	448.066923
ΔH_f, kcal/mol:	-129.16
Dipole, Da:	2.43
IP(EA), eV:	-9.24(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine

Drug info:

PubChemData

Smile

C1=C(NC=C1Br)C(=O)NCC(/C=C\2/C(=NC(=N2)N)NCCS(=O)(=O)O)O

DOS

IR

Vibrations