Molecule

ID:16923

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-7-5-8(2)13(12-7)6-9-3-4-10(16-9)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
BPVDCRCAORFYHG-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)Cc1ccc(o1)C(=O)O
Isomeric Smiles
n1(nc(cc1C)C)Cc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
2.9056163
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2424673
LogD (pH = 7.4)
-2.361226
Log P
0.3899783
Molar Refractivity
68.8398
Polarizability
21.289257
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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