Molecule

ID:11481

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃Cl₂N₃O
Molecular Mass
298.16782
Exact Mass
297.04356741
Charge
0
InChI
InChI=1S/C13H11N3O.2ClH/c14-9-3-6-11-12(7-9)16-13(15-11)8-1-4-10(17)5-2-8;;/h1-7,17H,14H2,(H,15,16);2*1H
InChIKey
MUOWMKAIBARSMN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nc2c([nH]1)ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(N)cc2)c1ccc(cc1)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
9.637873
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1197873
LogD (pH = 7.4)
2.0707798
Log P
2.151783
Molar Refractivity
76.7514
Polarizability
26.689457
Polar Surface Area
74.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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