Molecule

ID:12743

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂
Molecular Mass
226.2307
Exact Mass
226.07422757
Charge
0
InChI
InChI=1S/C13H10N2O2/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2
InChIKey
JVPMCQUVQZEYKJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)c1nc2c(o1)cccc2)O
Isomeric Smiles
c1(c(cc(cc1)N)c1oc2c(n1)cccc2)O
Calculated Properties
JChem
Acid pKa
8.8599825
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.17178
LogD (pH = 7.4)
2.1965234
Log P
2.2121444
Molar Refractivity
74.506
Polarizability
25.868828
Polar Surface Area
72.28
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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