Molecule

ID:123835

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11(15)6-3-7-13-8-9-4-1-2-5-10(9)12(13)16/h1-2,4-5H,3,6-8H2,(H,14,15)
InChIKey
VZHAWKBRFXIGPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1Cc2c(C1=O)cccc2
Isomeric Smiles
C1(=O)N(Cc2c1cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1126432
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3755675
LogD (pH = 7.4)
-2.064831
Log P
1.0261228
Molar Refractivity
59.0234
Polarizability
22.176916
Polar Surface Area
57.61
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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