Molecule

ID:23624

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClNO₂
Molecular Mass
263.71946
Exact Mass
263.07130637
Charge
0
InChI
InChI=1S/C14H14ClNO2/c1-7-11(15)6-5-10-8-3-2-4-9(8)13(14(17)18)16-12(7)10/h2-3,5-6,8-9,13,16H,4H2,1H3,(H,17,18)
InChIKey
XFHJYHWLYWRLBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Nc2c(C3C1CC=C3)ccc(c2C)Cl
Isomeric Smiles
c12NC(C3C(c1ccc(c2C)Cl)C=CC3)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2982087
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5824195
LogD (pH = 7.4)
-0.09223222
Log P
2.6995568
Molar Refractivity
72.7739
Polarizability
26.817543
Polar Surface Area
49.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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