Molecule

ID:33541

General Information
Structure
Molecular Formula
C₆H₉N₅O
Molecular Mass
167.16856
Exact Mass
167.08070993
Charge
0
InChI
InChI=1S/C6H9N5O/c7-10-5-2-1-4(3-9-5)6(12)11-8/h1-3H,7-8H2,(H,9,10)(H,11,12)
InChIKey
ODMSFJDLANJZHJ-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cn1)C(=O)NN
Isomeric Smiles
c1(C(=O)NN)cnc(NN)cc1
Calculated Properties
JChem
Acid pKa
13.9804735
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.92526627
LogD (pH = 7.4)
-0.70784336
Log P
-0.7041619
Molar Refractivity
47.4838
Polarizability
16.300941
Polar Surface Area
106.06
Rotatable Bonds
2
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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