Molecule
ID:122937
General Information
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-8(2)11(13(16)17)14-7-9-5-3-4-6-10(9)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKey
JULAETYRRYJIAR-NSHDSACASA-N
Canonic Smiles
CC([C@H](N1Cc2c(C1=O)cccc2)C(=O)O)C
Isomeric Smiles
N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.7173436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1746402
LogD (pH = 7.4)
-1.3417017
Log P
1.9567083
Molar Refractivity
63.0585
Polarizability
24.00983
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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