Molecule

ID:58972

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-14-8-5-3-2-4-7(8)11-9(12)6-10-13/h2-6,13H,1H3,(H,11,12)/b10-6+
InChIKey
XJTPRORZFBOGBA-UXBLZVDNSA-N
Canonic Smiles
O/N=C/C(=O)Nc1ccccc1OC
Isomeric Smiles
C(=O)(Nc1c(OC)cccc1)/C=N/O
Calculated Properties
JChem
Acid pKa
5.792108
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9742741
LogD (pH = 7.4)
-0.39770573
Log P
1.1524354
Molar Refractivity
52.0622
Polarizability
19.187666
Polar Surface Area
70.92
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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