Molecule

ID:39721

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₅
Molecular Mass
387.81362
Exact Mass
387.08735036
Charge
0
InChI
InChI=1S/C20H18ClNO5/c21-8-3-9-22-18(12-6-7-15-16(10-12)27-11-26-15)17(20(24)25)13-4-1-2-5-14(13)19(22)23/h1-2,4-7,10,17-18H,3,8-9,11H2,(H,24,25)
InChIKey
CZNHXLFELZUPCZ-UHFFFAOYSA-N
Canonic Smiles
ClCCCN1C(c2ccc3c(c2)OCO3)C(C(=O)O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(C(c2c(C1=O)cccc2)C(=O)O)c1cc2c(OCO2)cc1)CCCCl
Calculated Properties
JChem
Acid pKa
3.847126
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1649771
LogD (pH = 7.4)
-0.41841775
Log P
2.821702
Molar Refractivity
98.5837
Polarizability
37.944027
Polar Surface Area
76.07
Rotatable Bonds
5
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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