Molecule

ID:40918

General Information
Structure
Molecular Formula
C₁₇H₁₂ClNO₃
Molecular Mass
313.73508
Exact Mass
313.05057093
Charge
0
InChI
InChI=1S/C17H12ClNO3/c1-9-15(17(21)22)13-8-11(18)4-7-14(13)19-16(9)10-2-5-12(20)6-3-10/h2-8,20H,1H3,(H,21,22)
InChIKey
GANQTYWVIMDQNV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nc2ccc(cc2c(c1C)C(=O)O)Cl
Isomeric Smiles
n1c(c(c(c2c1ccc(c2)Cl)C(=O)O)C)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
3.376428
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5193412
LogD (pH = 7.4)
1.222498
Log P
4.63546
Molar Refractivity
83.8266
Polarizability
34.451477
Polar Surface Area
70.42
Rotatable Bonds
2
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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