Molecule

ID:25544

General Information
Structure
Molecular Formula
C₁₇H₁₂ClNO₃
Molecular Mass
313.73508
Exact Mass
313.05057093
Charge
0
InChI
InChI=1S/C17H12ClNO3/c1-22-15-8-3-2-5-11(15)14-9-12(17(20)21)10-6-4-7-13(18)16(10)19-14/h2-9H,1H3,(H,20,21)
InChIKey
YNCSGSPKYUXJRL-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c(cc(c2c1c(Cl)ccc2)C(=O)O)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
3.5607657
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3346927
LogD (pH = 7.4)
0.91158193
Log P
4.2679324
Molar Refractivity
83.2677
Polarizability
34.63779
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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