Molecule

ID:21803

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄O
Molecular Mass
140.14322
Exact Mass
140.0698109
Charge
0
InChI
InChI=1S/C5H8N4O/c1-3-2-4(9-8-3)5(10)7-6/h2H,6H2,1H3,(H,7,10)(H,8,9)
InChIKey
FWNHUZOBVQZERU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n[nH]1)C(=O)NN
Isomeric Smiles
c1(n[nH]c(c1)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
9.737194
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.1180769
LogD (pH = 7.4)
-1.1189916
Log P
-1.1170343
Molar Refractivity
37.7769
Polarizability
13.23542
Polar Surface Area
83.8
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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