Molecule

ID:21944

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c13-9(6-7-10(14)15)12-11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)
InChIKey
MKYYUGVTLSBAPZ-UHFFFAOYSA-N
Canonic Smiles
O=C(NNc1ccccc1)CCC(=O)O
Isomeric Smiles
C(=O)(NNc1ccccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3708076
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.2618033
LogD (pH = 7.4)
-2.0135558
Log P
0.8967775
Molar Refractivity
55.0398
Polarizability
20.599934
Polar Surface Area
78.43
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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