Molecule

ID:41585

General Information
Structure
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c1-6(12)10-8(13)7(4-9)5-11(2)3/h5H,1-3H3,(H,10,12,13)/b7-5+
InChIKey
ZBBXVJAXQIFLMJ-FNORWQNLSA-N
Canonic Smiles
N#C/C(=C\N(C)C)/C(=O)NC(=O)C
Isomeric Smiles
C(=C\N(C)C)(/C(=O)NC(=O)C)\C#N
Calculated Properties
JChem
Acid pKa
7.8438573
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.88814884
LogD (pH = 7.4)
-1.0172223
Log P
-0.88549346
Molar Refractivity
47.4376
Polarizability
17.551441
Polar Surface Area
73.2
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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