Molecule

ID:31628

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-4-11-7(3)5-6(2)8(9(11)12)10(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKey
IBBHEXXKVUJJEO-UHFFFAOYSA-N
Canonic Smiles
CCn1c(C)cc(c(c1=O)C(=O)O)C
Isomeric Smiles
c1(c(=O)n(c(cc1C)C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2634654
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6287925
LogD (pH = 7.4)
-2.3592641
Log P
0.630023
Molar Refractivity
53.866
Polarizability
19.693323
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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