Molecule

ID:44064

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
InChIKey
XOQQVKDBGLYPGH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2ccccc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.496824
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8103505
LogD (pH = 7.4)
-2.1919487
Log P
1.1843854
Molar Refractivity
51.3535
Polarizability
18.53624
Polar Surface Area
66.4
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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