Molecule

ID:41809

General Information
Structure
Molecular Formula
C₆H₁₁N₅O
Molecular Mass
169.18444
Exact Mass
169.09636
Charge
0
InChI
InChI=1S/C6H11N5O/c1-6(2,5(12)10-7)11-4-8-3-9-11/h3-4H,7H2,1-2H3,(H,10,12)
InChIKey
ZTYIXAPRQZAEPL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(n1ncnc1)(C)C
Isomeric Smiles
C(n1ncnc1)(C(=O)NN)(C)C
Calculated Properties
JChem
Acid pKa
11.842055
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9126867
LogD (pH = 7.4)
-0.9093761
Log P
-0.9093186
Molar Refractivity
55.7336
Polarizability
16.325954
Polar Surface Area
85.83
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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