Molecule

ID:120409

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₃
Molecular Mass
295.33248
Exact Mass
295.12084341
Charge
0
InChI
InChI=1S/C18H17NO3/c1-12-17(18(20)21)15-10-14(22-2)8-9-16(15)19(12)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKey
UDXINIVAVPGBJW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(C(=O)O)c(n2Cc1ccccc1)C
Isomeric Smiles
c1(c(n(c2c1cc(cc2)OC)Cc1ccccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3670032
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6005374
LogD (pH = 7.4)
0.30860785
Log P
3.71963
Molar Refractivity
85.5229
Polarizability
33.508396
Polar Surface Area
51.46
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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