Molecule

ID:59161

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-7-4-2-3-5-8(7)11-9(12)6-10-13/h2-6,13H,1H3,(H,11,12)/b10-6+
InChIKey
XLFBDBCQQNVKHU-UXBLZVDNSA-N
Canonic Smiles
O/N=C/C(=O)Nc1ccccc1C
Isomeric Smiles
C(=O)(Nc1c(C)cccc1)/C=N/O
Calculated Properties
JChem
Acid pKa
6.168561
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.739513
LogD (pH = 7.4)
0.59735537
Log P
1.823528
Molar Refractivity
50.6402
Polarizability
18.40318
Polar Surface Area
61.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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