Molecule

ID:13641

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c13-9(14)6-12-10(15)8-4-2-1-3-7(8)5-11-12/h1-5H,6H2,(H,13,14)
InChIKey
GXRUGARSVAZFHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ncc2c(c1=O)cccc2
Isomeric Smiles
n1(c(=O)c2c(cn1)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.217529
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5692636
LogD (pH = 7.4)
-2.7507598
Log P
0.6915483
Molar Refractivity
53.1588
Polarizability
19.262617
Polar Surface Area
69.97
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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