Molecule

ID:25510

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₂
Molecular Mass
311.76226
Exact Mass
311.07130637
Charge
0
InChI
InChI=1S/C18H14ClNO2/c1-10-4-3-5-14-15(18(21)22)11(2)17(20-16(10)14)12-6-8-13(19)9-7-12/h3-9H,1-2H3,(H,21,22)
InChIKey
NLDCBIMIUMXLOF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nc2c(C)cccc2c(c1C)C(=O)O
Isomeric Smiles
n1c(c(c(c2c1c(ccc2)C)C(=O)O)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.4282653
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.357193
LogD (pH = 7.4)
2.0475864
Log P
5.2659354
Molar Refractivity
86.8869
Polarizability
35.64077
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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