Molecule

ID:6363

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃ClO₃
Molecular Mass
276.71492
Exact Mass
276.05532196
Charge
0
InChI
InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
InChIKey
CPBLTMSKPQDJPW-AWEZNQCLSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)Cl
Isomeric Smiles
c1cc(Cl)ccc1O[C@H](C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.663817
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2889354
LogD (pH = 7.4)
0.8030028
Log P
4.122693
Molar Refractivity
72.5235
Polarizability
28.500183
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.75
LOG S
-3.97
Solubility (Water)
2.99e-02 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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