Molecule

ID:37165

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c7-2-1-4-3-8-6(11)9-5(4)10/h3H,1-2,7H2,(H2,8,9,10,11)
InChIKey
WLHSZRSADZXZCR-UHFFFAOYSA-N
Canonic Smiles
NCCc1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)c(c[nH]c1=O)CCN
Calculated Properties
JChem
Acid pKa
8.890279
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-4.5613346
LogD (pH = 7.4)
-3.7720625
Log P
-2.6133165
Molar Refractivity
38.5136
Polarizability
14.824853
Polar Surface Area
84.22
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
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Molecule Details
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References
Bioactivity
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