Molecule

ID:30479

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-4-6(7(10)11)3-8-5(2)9-4/h3H,1-2H3,(H,10,11)
InChIKey
FEFGZJBHDQRFOS-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(n1)C)C(=O)O
Isomeric Smiles
c1(c(nc(nc1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.717167
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5047994
LogD (pH = 7.4)
-3.0276048
Log P
0.171336
Molar Refractivity
39.1944
Polarizability
14.463035
Polar Surface Area
63.08
Rotatable Bonds
1
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
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References
Bioactivity
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