Molecule

ID:85231

General Information
Structure
Molecular Formula
C₂₀H₁₅Cl₂NO₃
Molecular Mass
388.244
Exact Mass
387.04289871
Charge
0
InChI
InChI=1S/C20H15Cl2NO3/c1-12-16(13-8-4-2-5-9-13)23(14-10-6-3-7-11-14)20(26)15(17(12)24)18(25)19(21)22/h2-11,19,24H,1H3
InChIKey
JDVXJDBMTYJVHM-UHFFFAOYSA-N
Canonic Smiles
ClC(C(=O)c1c(O)c(C)c(n(c1=O)c1ccccc1)c1ccccc1)Cl
Isomeric Smiles
n1(c2ccccc2)c(=O)c(c(c(c1c1ccccc1)C)O)C(=O)C(Cl)Cl
Calculated Properties
JChem
Acid pKa
5.8535047
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0799036
LogD (pH = 7.4)
2.6849716
Log P
4.2391458
Molar Refractivity
104.1782
Polarizability
39.072933
Polar Surface Area
57.61
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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