Molecule

ID:18151

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8-9(6-7-12(15)16)13(17)10-4-2-3-5-11(10)14-8/h2-5H,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKey
BNIWIJDVILLJEO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2c(c1O)cccc2
Isomeric Smiles
c1(c(c2c(nc1C)cccc2)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.260189
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7505665
LogD (pH = 7.4)
-0.97147155
Log P
1.793678
Molar Refractivity
62.4603
Polarizability
25.337734
Polar Surface Area
70.42
Rotatable Bonds
3
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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