Molecule

ID:39822

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₄
Molecular Mass
311.33188
Exact Mass
311.11575803
Charge
0
InChI
InChI=1S/C18H17NO4/c1-23-14-8-6-12(7-9-14)16(10-17(20)21)19-11-13-4-2-3-5-15(13)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKey
KSFHVIUSXNPGHA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(N1Cc2c(C1=O)cccc2)CC(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1)cccc2)C(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.9940817
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8488618
LogD (pH = 7.4)
-0.79842657
Log P
2.3640306
Molar Refractivity
85.0144
Polarizability
32.42548
Polar Surface Area
66.84
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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