Molecule

ID:4908

General Information
Structure
Molecular Formula
C₁₉H₁₅ClN₂O₃
Molecular Mass
354.787
Exact Mass
354.07712003
Charge
0
InChI
InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)
InChIKey
WHMQZCPGFZBLBG-UHFFFAOYSA-N
Canonic Smiles
OCCc1cn(c2c1c1c(=O)[nH]c(=O)c1c(c2)c1ccccc1Cl)C
Isomeric Smiles
O=c1[nH]c(=O)c2c1c1c(CCO)cn(C)c1cc2c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
8.059523
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7871752
LogD (pH = 7.4)
2.7034314
Log P
2.7884426
Molar Refractivity
96.8099
Polarizability
38.1395
Polar Surface Area
71.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.06
LOG S
-4.32
Solubility (Water)
1.68e-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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