Molecule

ID:63440

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-11-7-5(3-2-4-9-7)6(10-11)8(12)13/h2-4H,1H3,(H,12,13)
InChIKey
WEZYUZRHWLFJDN-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c2c1nccc2)C(=O)O
Isomeric Smiles
c1(nn(C)c2c1cccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2854886
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7418845
LogD (pH = 7.4)
-2.8456483
Log P
0.2416483
Molar Refractivity
55.969
Polarizability
17.22687
Polar Surface Area
68.01
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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