Molecule

ID:42656

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₃
Molecular Mass
295.33248
Exact Mass
295.12084341
Charge
0
InChI
InChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)16(10-17(20)21)19-11-14-4-2-3-5-15(14)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21)
InChIKey
LVVQDBRGDIYKFU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(N1Cc2c(C1=O)cccc2)CC(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1)cccc2)C(CC(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.2524905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7659811
LogD (pH = 7.4)
0.038057394
Log P
3.035123
Molar Refractivity
83.5924
Polarizability
31.659048
Polar Surface Area
57.61
Rotatable Bonds
4
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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