Molecule

ID:59190

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c7-6(11)5-3-4(1-2-10)8-9-5/h3,10H,1-2H2,(H2,7,11)(H,8,9)
InChIKey
YEKUHERXGBMWRD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc([nH]n1)CCO
Isomeric Smiles
[nH]1nc(cc1CCO)C(=O)N
Calculated Properties
JChem
Acid pKa
12.155831
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.2734724
LogD (pH = 7.4)
-1.2734756
Log P
-1.2734685
Molar Refractivity
40.0106
Polarizability
14.309732
Polar Surface Area
92.0
Rotatable Bonds
3
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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