Molecule

ID:41107

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c14-15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)17-12/h1-6,12H,7,14H2,(H,15,16)
InChIKey
JGYWCTCNNDFZDQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1Oc2c(C1)c1ccccc1cc2
Isomeric Smiles
c12c(OC(C(=O)NN)C1)ccc1c2cccc1
Calculated Properties
JChem
Acid pKa
12.302631
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.430067
LogD (pH = 7.4)
1.4314386
Log P
1.4314611
Molar Refractivity
64.4172
Polarizability
25.941963
Polar Surface Area
64.35
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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