Molecule

ID:18739

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c1-7-6-8-2-4(3-9-6)5(10)11/h2-3H,1H3,(H,10,11)(H,7,8,9)
InChIKey
DWWXWTKPKXGUDC-UHFFFAOYSA-N
Canonic Smiles
CNc1ncc(cn1)C(=O)O
Isomeric Smiles
c1(C(=O)O)cnc(nc1)NC
Calculated Properties
JChem
Acid pKa
3.9177175
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7394418
LogD (pH = 7.4)
-3.3506103
Log P
-0.14111748
Molar Refractivity
40.1183
Polarizability
13.9548
Polar Surface Area
75.11
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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