Molecule

ID:40092

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀ClNO₄
Molecular Mass
373.8301
Exact Mass
373.10808581
Charge
0
InChI
InChI=1S/C20H20ClNO4/c1-26-14-9-7-13(8-10-14)18-17(20(24)25)15-5-2-3-6-16(15)19(23)22(18)12-4-11-21/h2-3,5-10,17-18H,4,11-12H2,1H3,(H,24,25)
InChIKey
OKUZYLRANRUHLW-UHFFFAOYSA-N
Canonic Smiles
ClCCCN1C(c2ccc(cc2)OC)C(C(=O)O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(=O)c2c(C(C1c1ccc(cc1)OC)C(=O)O)cccc2)CCCCl
Calculated Properties
JChem
Acid pKa
4.1044145
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6312494
LogD (pH = 7.4)
-0.05537267
Log P
3.0407972
Molar Refractivity
99.28
Polarizability
37.949387
Polar Surface Area
66.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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