Molecule
ID:42919
General Information
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c12-13-11(15)9-1-3-10(4-2-9)14-5-7-16-8-6-14/h1-4H,5-8,12H2,(H,13,15)
InChIKey
DKYRBPURDTXBPZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)N1CCOCC1
Isomeric Smiles
N1(c2ccc(C(=O)NN)cc2)CCOCC1
Calculated Properties
JChem
Acid pKa
15.140184
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4159023
LogD (pH = 7.4)
0.41694057
Log P
0.41695383
Molar Refractivity
63.1236
Polarizability
23.069149
Polar Surface Area
67.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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