Molecule

ID:33074

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-9-5-6(4-8-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/b3-2+
InChIKey
PTIQETSIDLDEMZ-NSCUHMNNSA-N
Canonic Smiles
OC(=O)/C=C/c1cnn(c1)C
Isomeric Smiles
n1n(cc(/C=C/C(=O)O)c1)C
Calculated Properties
JChem
Acid pKa
3.8875833
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0618986
LogD (pH = 7.4)
-2.660216
Log P
0.5639463
Molar Refractivity
51.9633
Polarizability
14.808139
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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