LigandBoxID:HTS2204-01076016-01

SMILES: COC(CNC(Cn1ccc2cc(ccc21)[Br])=O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

Namiki2204
NS-007347376-0000

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C13H13N2O3Br 325.162 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -0.1426 -8.6798
mLOGS mLOGD mLOGPA  
-4.032 2.518 -5.049  

Links to the same SMILES compounds

LIGANDBOX KSH2210-01304328

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