Molecule

ID:108376

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂N₃O₃
Molecular Mass
238.0282
Exact Mass
236.9707964
Charge
0
InChI
InChI=1S/C6H5Cl2N3O3/c7-3(8)5(13)10-2-1-9-6(14)11-4(2)12/h1,3H,(H,10,13)(H2,9,11,12,14)
InChIKey
MQLBSYBWVCZQDB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)Cl)Nc1cnc(nc1O)O
Isomeric Smiles
Oc1ncc(NC(=O)C(Cl)Cl)c(O)n1
Calculated Properties
JChem
Acid pKa
10.365013
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.2350818
LogD (pH = 7.4)
1.2346715
Log P
1.235087
Molar Refractivity
51.7824
Polarizability
18.713379
Polar Surface Area
95.34
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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