Molecule

ID:72279

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(16)9-13-7-4-8-14(12(13)17)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,16)
InChIKey
NBJVCTZPIZPZCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCCN(C1=O)c1ccccc1
Isomeric Smiles
C1(=O)N(c2ccccc2)CCCN1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.862525
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0865879
LogD (pH = 7.4)
-2.677302
Log P
0.55524695
Molar Refractivity
61.488
Polarizability
23.532501
Polar Surface Area
60.85
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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