Molecule

ID:65508

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c12-11-6-7-4-8-2-1-3-13-9(8)10-5-7/h4-6,12H,1-3H2/b11-6+
InChIKey
MLSAKDWDZKTYJU-IZZDOVSWSA-N
Canonic Smiles
O/N=C/c1cnc2c(c1)CCCO2
Isomeric Smiles
c1(cnc2c(c1)CCCO2)/C=N/O
Calculated Properties
JChem
Acid pKa
10.078746
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3982168
LogD (pH = 7.4)
1.3978857
Log P
1.398799
Molar Refractivity
48.9941
Polarizability
18.09851
Polar Surface Area
54.71
Rotatable Bonds
1
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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