Molecule

ID:33757

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-7-8(2)13-14(9(7)3)6-10-4-5-11(17-10)12(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKey
RFVDUUFUZZHIBX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cn1nc(c(c1C)C)C
Isomeric Smiles
n1(nc(c(c1C)C)C)Cc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
2.8842301
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7287619
LogD (pH = 7.4)
-1.8478014
Log P
0.9355452
Molar Refractivity
73.881
Polarizability
23.042185
Polar Surface Area
68.26
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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