Molecule

ID:42875

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₂
Molecular Mass
209.245
Exact Mass
209.11642674
Charge
0
InChI
InChI=1S/C10H15N3O2/c1-7-8(6-13-4-2-3-5-13)9(14)12-10(15)11-7/h2-6H2,1H3,(H2,11,12,14,15)
InChIKey
WQEOCELMACWGTL-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]c(=O)[nH]c(=O)c1CN1CCCC1
Isomeric Smiles
c1(c(=O)[nH]c(=O)[nH]c1C)CN1CCCC1
Calculated Properties
JChem
Acid pKa
10.001424
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.6280258
LogD (pH = 7.4)
-2.0391495
Log P
-0.78175324
Molar Refractivity
57.188
Polarizability
21.425251
Polar Surface Area
61.44
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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