Molecule

ID:39919

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-2-3-4-11-13-9-7-8(12(14)15)5-6-10(9)16-11/h5-7H,2-4H2,1H3,(H,14,15)
InChIKey
DMLAEJJVBPVLOK-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nc2c(o1)ccc(c2)C(=O)O
Isomeric Smiles
n1c2c(oc1CCCC)ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
3.7726712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.96152794
LogD (pH = 7.4)
-0.58456254
Log P
2.6901863
Molar Refractivity
58.2489
Polarizability
23.440649
Polar Surface Area
63.33
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
No Data Available
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Molecule Details
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References
Bioactivity
Navigation
2-Butyl-1,3-benzoxazole-5-carboxylic acid|2-butyl-1,3-benzoxazole-5-carboxylic acid|2-butyl-1,3-benzoxazole-5-carboxylic acid | Molfinder