Molecule

ID:5676

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₃
Molecular Mass
242.2301
Exact Mass
242.06914219
Charge
0
InChI
InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)
InChIKey
WLDZDEMGKFWJNR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)O)c1n[nH]c2c1ccc(c2)O
Isomeric Smiles
Oc1cc(O)ccc1c1c2ccc(O)cc2[nH]n1
Calculated Properties
JChem
Acid pKa
8.37663
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.418099
LogD (pH = 7.4)
2.3749382
Log P
2.4186873
Molar Refractivity
66.78
Polarizability
27.413305
Polar Surface Area
89.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.88
LOG S
-2.54
Solubility (Water)
6.93e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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