Molecule

ID:18562

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-9-12(13(15)16)10-5-3-4-6-11(10)14(9)7-8-17-2/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKey
HGIPHZUZJIYOEU-UHFFFAOYSA-N
Canonic Smiles
COCCn1c2ccccc2c(c1C)C(=O)O
Isomeric Smiles
c1(c(n(c2c1cccc2)CCOC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3367758
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.042047534
LogD (pH = 7.4)
-1.3121954
Log P
2.1058526
Molar Refractivity
65.4906
Polarizability
25.760046
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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