Molecule
ID:58780
General Information
Molecular Formula
C₁₃H₁₀ClNO₂
Molecular Mass
247.677
Exact Mass
247.04000625
Charge
0
InChI
InChI=1S/C13H10ClNO2/c14-9-5-7-10(8-6-9)17-13(16)11-3-1-2-4-12(11)15/h1-8H,15H2
InChIKey
VIRDYRPKKYCAJQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OC(=O)c1ccccc1N
Isomeric Smiles
c1cccc(c1N)C(=O)Oc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
19.292557
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.059712
LogD (pH = 7.4)
4.0597987
Log P
4.0598
Molar Refractivity
67.3661
Polarizability
25.48467
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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