Molecule

ID:42640

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c1-17-13(16)9-4-6-10(7-5-9)18-12-11(14)3-2-8-15-12/h2-8H,14H2,1H3
InChIKey
PMGSZBRNKMBODO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)Oc1ncccc1N
Isomeric Smiles
c1(Oc2ccc(C(=O)OC)cc2)ncccc1N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.02458
LogD (pH = 7.4)
2.0248654
Log P
2.0248692
Molar Refractivity
67.1811
Polarizability
25.330208
Polar Surface Area
74.44
Rotatable Bonds
4
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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