Molecule

ID:43789

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c12-8(13)6-11-5-3-7-2-1-4-10-9(7)11/h1-5H,6H2,(H,12,13)
InChIKey
RPYQVSLCGITEHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc2c1nccc2
Isomeric Smiles
n1(c2c(cc1)cccn2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.869884
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.41037673
LogD (pH = 7.4)
-2.1001348
Log P
0.29554698
Molar Refractivity
45.9215
Polarizability
18.173494
Polar Surface Area
55.12
Rotatable Bonds
2
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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