Molecule

ID:54891

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₂
Molecular Mass
192.21448
Exact Mass
192.08987763
Charge
0
InChI
InChI=1S/C10H12N2O2/c1-2-3-7-9(13)11-8(6-4-5-6)12-10(7)14/h2,6H,1,3-5H2,(H2,11,12,13,14)
InChIKey
ZTOIYCPSBBDXHY-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(O)nc(nc1O)C1CC1
Isomeric Smiles
c1(nc(c(c(n1)O)CC=C)O)C1CC1
Calculated Properties
JChem
Acid pKa
12.298231
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0459688
LogD (pH = 7.4)
3.0459638
Log P
3.0459692
Molar Refractivity
53.622
Polarizability
19.769493
Polar Surface Area
66.24
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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