Molecule

ID:3430

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂Cl₂O₄
Molecular Mass
327.15938
Exact Mass
326.01126422
Charge
0
InChI
InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1
InChIKey
OOLBCHYXZDXLDS-SECBINFHSA-N
Canonic Smiles
OC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C
Isomeric Smiles
OC(=O)[C@@H](C)Oc1ccc(cc1)Oc1ccc(Cl)cc1Cl
Calculated Properties
JChem
Acid pKa
2.9170187
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0331235
LogD (pH = 7.4)
1.0870471
Log P
4.5706987
Molar Refractivity
78.9501
Polarizability
31.203133
Polar Surface Area
55.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.83
LOG S
-4.77
Solubility (Water)
5.56e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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