Geometry & MOs

Info

ID:	234181
PubChem CID:	92297881
Reduced:	Br2N2O3C14H16 (1)
Stoich.:	A2B2C3D14E16 (1)
Weight, g/mol:	419.95072
ΔH_f, kcal/mol:	-111.98
Dipole, Da:	3.36
IP(EA), eV:	-9.88(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4S,5R)-4,5-dibromo-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@H]([C@H](C[C@H]([C@H]1Br)Br)C(=O)O)C(=O)NCC2=CN=CC=C2

DOS

IR

Vibrations