Molecule

ID:25490

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₃
Molecular Mass
355.81482
Exact Mass
355.09752112
Charge
0
InChI
InChI=1S/C20H18ClNO3/c1-2-3-10-25-15-7-4-13(5-8-15)19-12-17(20(23)24)16-11-14(21)6-9-18(16)22-19/h4-9,11-12H,2-3,10H2,1H3,(H,23,24)
InChIKey
UHZXFDIKLFRUPJ-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)OCCCC)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5576549
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6540527
LogD (pH = 7.4)
2.233944
Log P
5.5918317
Molar Refractivity
97.1413
Polarizability
40.138294
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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