LigandBoxID:KSH2210-01304328-01

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

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2210
KS122-1611064

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 -0.0122 -8.5584
mLOGS mLOGD mLOGPA  
-4.085 2.539 -5.022  

Links to the same SMILES compounds

LIGANDBOX HTS2204-01076016

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