Molecule

ID:38107

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-4-6(11)3-2-5(7(4)12)8(13)10-9/h2-3,11-12H,9H2,1H3,(H,10,13)
InChIKey
OPYCGTBPNSTUSS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(c(c1O)C)O
Isomeric Smiles
c1c(c(c(c(c1)O)C)O)C(=O)NN
Calculated Properties
JChem
Acid pKa
8.397977
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.082733
LogD (pH = 7.4)
1.0422122
Log P
1.0837011
Molar Refractivity
48.6235
Polarizability
17.62423
Polar Surface Area
95.58
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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