Molecule

ID:45008

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₂
Molecular Mass
150.13474
Exact Mass
150.04292744
Charge
0
InChI
InChI=1S/C7H6N2O2/c10-7-4-11-6-1-2-8-3-5(6)9-7/h1-3H,4H2,(H,9,10)
InChIKey
GMGNQLIBKSJBQC-UHFFFAOYSA-N
Canonic Smiles
C1Oc2ccncc2NC1=O
Isomeric Smiles
c1ncc2c(c1)OCC(=O)N2
Calculated Properties
JChem
Acid pKa
10.871591
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.84432334
LogD (pH = 7.4)
-0.47227356
Log P
-0.4630585
Molar Refractivity
38.6682
Polarizability
14.3070345
Polar Surface Area
51.22
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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