Molecule

ID:4854

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃ClN₂O₂
Molecular Mass
336.77172
Exact Mass
336.06655535
Charge
0
InChI
InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)
InChIKey
QINNOQKHPLWGBK-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl
Isomeric Smiles
c12c(cc(cc1)Cl)c(c(c(=O)[nH]2)c1cc(C)no1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.77218
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7183852
LogD (pH = 7.4)
3.7183883
Log P
3.71839
Molar Refractivity
103.9998
Polarizability
35.00819
Polar Surface Area
55.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.58
LOG S
-4.06
Solubility (Water)
2.91e-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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