Molecule

ID:117506

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-17-6-2-5-14-8-13-10-7-9(12(15)16)3-4-11(10)14/h3-4,7-8H,2,5-6H2,1H3,(H,15,16)
InChIKey
HBBGWLFHAGOMRG-UHFFFAOYSA-N
Canonic Smiles
COCCCn1cnc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1c2c(n(c1)CCCOC)ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
2.3253515
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12216466
LogD (pH = 7.4)
-1.4408149
Log P
0.022519043
Molar Refractivity
63.0303
Polarizability
24.951437
Polar Surface Area
64.35
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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