Molecule

ID:33539

General Information
Structure
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-8-6-5(7(10)11)3-2-4-9-6/h2-4H,1H3,(H,8,9)(H,10,11)
InChIKey
SMYTUBMIBZOXTH-UHFFFAOYSA-N
Canonic Smiles
CNc1ncccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(nccc1)NC
Calculated Properties
JChem
Acid pKa
2.5212286
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5466976
LogD (pH = 7.4)
-1.2184616
Log P
-0.5312171
Molar Refractivity
41.6646
Polarizability
14.783831
Polar Surface Area
62.22
Rotatable Bonds
2
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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