Molecule

ID:25482

General Information
Structure
Molecular Formula
C₁₇H₁₂ClNO₃
Molecular Mass
313.73508
Exact Mass
313.05057093
Charge
0
InChI
InChI=1S/C17H12ClNO3/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)
InChIKey
FXTAXDJWNKIIHF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)OC)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5576613
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3301547
LogD (pH = 7.4)
0.9100452
Log P
4.2679324
Molar Refractivity
83.2677
Polarizability
34.60433
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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