Molecule

ID:14653

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-4-3-5(2)10(9)7(11)6(4)8(12)13/h3H,9H2,1-2H3,(H,12,13)
InChIKey
VJPHVNBBMSIBDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)cc(n(c1=O)N)C
Isomeric Smiles
c1(c(=O)n(c(cc1C)C)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.266902
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6736823
LogD (pH = 7.4)
-3.349252
Log P
-0.6438402
Molar Refractivity
48.7048
Polarizability
17.472853
Polar Surface Area
83.63
Rotatable Bonds
1
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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