Molecule

ID:77909

General Information
Structure
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-4-5(7(10)11)2-3-6(8)9-4/h2-3H,1H3,(H2,8,9)(H,10,11)
InChIKey
TZZLIARCVQOPQS-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N)ccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1N)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.0736768
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8710159
LogD (pH = 7.4)
-2.093992
Log P
-1.8681527
Molar Refractivity
40.7627
Polarizability
14.7111025
Polar Surface Area
76.21
Rotatable Bonds
1
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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