Molecule

ID:115641

General Information
Structure
Molecular Formula
C₉H₁₄N₄O₂
Molecular Mass
210.23306
Exact Mass
210.11167571
Charge
0
InChI
InChI=1S/C9H14N4O2/c1-5-4-6(15)11-9-7(5)8(10)12-13(9)2-3-14/h5,14H,2-4H2,1H3,(H2,10,12)(H,11,15)
InChIKey
QLRDNPILILNLSY-UHFFFAOYSA-N
Canonic Smiles
OCCn1nc(c2c1NC(=O)CC2C)N
Isomeric Smiles
c12c(c(nn1CCO)N)C(CC(=O)N2)C
Calculated Properties
JChem
Acid pKa
13.132767
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.6064341
LogD (pH = 7.4)
-0.6038157
Log P
-0.6037814
Molar Refractivity
68.1974
Polarizability
20.40487
Polar Surface Area
93.17
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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