Molecule

ID:25561

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₃
Molecular Mass
369.8414
Exact Mass
369.11317119
Charge
0
InChI
InChI=1S/C21H20ClNO3/c1-3-4-11-26-15-7-5-14(6-8-15)19-12-17(21(24)25)16-9-10-18(22)13(2)20(16)23-19/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)
InChIKey
XWHBFFHZDIIBEL-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)OCCCC
Calculated Properties
JChem
Acid pKa
3.5805674
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.189369
LogD (pH = 7.4)
2.7549112
Log P
6.1052527
Molar Refractivity
102.1825
Polarizability
41.90873
Polar Surface Area
59.42
Rotatable Bonds
6
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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