Molecule

ID:14196

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-17-11(16)7-6-9(15)13-12(14)8-4-2-3-5-10(8)18-13/h2-5H,6-7,14H2,1H3
InChIKey
HHBFPHIJQNHQBQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCC(=O)c1oc2c(c1N)cccc2
Isomeric Smiles
c12c(c(c(o1)C(=O)CCC(=O)OC)N)cccc2
Calculated Properties
JChem
Acid pKa
12.347915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4018487
LogD (pH = 7.4)
1.4018438
Log P
1.4018487
Molar Refractivity
65.5422
Polarizability
25.882769
Polar Surface Area
82.53
Rotatable Bonds
5
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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