Molecule

ID:113915

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-8-5-2-3-9-6(4-5)7(10)11/h2-4H,1H3,(H,8,9)(H,10,11)
InChIKey
DGQGIUNYNBRAKU-UHFFFAOYSA-N
Canonic Smiles
CNc1ccnc(c1)C(=O)O
Isomeric Smiles
c1(C(=O)O)cc(NC)ccn1
Calculated Properties
JChem
Acid pKa
2.2133827
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.408288
LogD (pH = 7.4)
-1.420427
Log P
-1.4087294
Molar Refractivity
40.9791
Polarizability
14.784499
Polar Surface Area
62.22
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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