Molecule

ID:28640

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₃
Molecular Mass
190.15554
Exact Mass
190.03784206
Charge
0
InChI
InChI=1S/C9H6N2O3/c12-9(13)8-11-10-7(14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKey
HCTMDIVCEAEJOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnc(o1)c1ccccc1
Isomeric Smiles
c1(oc(nn1)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5906196
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8019767
LogD (pH = 7.4)
-2.492673
Log P
1.0145836
Molar Refractivity
58.8186
Polarizability
18.1174
Polar Surface Area
76.22
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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