Molecule

ID:27131

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O
Molecular Mass
153.18174
Exact Mass
153.09021199
Charge
0
InChI
InChI=1S/C7H11N3O/c1-10-4-2-3-6(10)5-7(11)9-8/h2-4H,5,8H2,1H3,(H,9,11)
InChIKey
UWUDAKQYIYHYGD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1cccn1C
Isomeric Smiles
c1(n(ccc1)C)CC(=O)NN
Calculated Properties
JChem
Acid pKa
13.071722
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.27062714
LogD (pH = 7.4)
-0.26888603
Log P
-0.2688629
Molar Refractivity
43.2049
Polarizability
16.119928
Polar Surface Area
60.05
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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