Molecule

ID:4356

General Information
Structure
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Molecular Formula
C₁₆H₁₂ClNO₃
Molecular Mass
301.72438
Exact Mass
301.05057093
Charge
0
InChI
InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
InChIKey
MITFXPHMIHQXPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc2c(c1)nc(o2)c1ccc(cc1)Cl)C
Isomeric Smiles
Clc1ccc(c2oc3c(n2)cc(C(C)C(=O)O)cc3)cc1
Calculated Properties
JChem
Acid pKa
4.656784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2288494
LogD (pH = 7.4)
1.451201
Log P
4.129415
Molar Refractivity
88.5116
Polarizability
31.996813
Polar Surface Area
63.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.22
LOG S
-3.98
Solubility (Water)
3.17e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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