Molecule
ID:120844
General Information
Molecular Formula
C₁₁H₁₆N₄O₂
Molecular Mass
236.27034
Exact Mass
236.12732577
Charge
0
InChI
InChI=1S/C11H16N4O2/c16-10(17)2-5-14-6-8-15(9-7-14)11-12-3-1-4-13-11/h1,3-4H,2,5-9H2,(H,16,17)
InChIKey
YITKIMIVXHDPLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCN(CC1)c1ncccn1
Isomeric Smiles
c1(N2CCN(CCC(=O)O)CC2)ncccn1
Calculated Properties
JChem
Acid pKa
3.038943
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.3220713
LogD (pH = 7.4)
-2.4482143
Log P
-2.323488
Molar Refractivity
63.931
Polarizability
23.920475
Polar Surface Area
69.56
Rotatable Bonds
4
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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