Molecule

ID:86688

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁Cl₂N₃O₂
Molecular Mass
348.18344
Exact Mass
347.02283197
Charge
0
InChI
InChI=1S/C16H11Cl2N3O2/c1-9-6-14(22)21-16(19-9)10-7-13(18)20-15(8-10)23-12-4-2-11(17)3-5-12/h2-8H,1H3,(H,19,21,22)
InChIKey
MQVCZVWEGRKTQE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Oc2ccc(cc2)Cl)cc(c1)c1nc(C)cc(n1)O
Isomeric Smiles
n1c(nc(cc1O)C)c1cc(nc(c1)Oc1ccc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.265183
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.215574
LogD (pH = 7.4)
5.2155895
Log P
5.2155905
Molar Refractivity
100.0876
Polarizability
34.4492
Polar Surface Area
68.13
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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