Molecule

ID:71077

General Information
Structure
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)7-6-5(1-3-9-6)2-4-10-7/h1-4,9H,(H,11,12)
InChIKey
XTSUZZHBANMMDD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccc2c1[nH]cc2
Isomeric Smiles
c1(c2[nH]ccc2ccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
0.87263125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.81704825
LogD (pH = 7.4)
-1.864659
Log P
-0.74664193
Molar Refractivity
41.8718
Polarizability
16.98403
Polar Surface Area
65.98
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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