Molecule
ID:123192
General Information
Molecular Formula
C₁₂H₁₅N₅O₂
Molecular Mass
261.2798
Exact Mass
261.12257475
Charge
0
InChI
InChI=1S/C12H15N5O2/c1-8-13-14-10-4-5-11(15-17(8)10)16-6-2-3-9(7-16)12(18)19/h4-5,9H,2-3,6-7H2,1H3,(H,18,19)
InChIKey
GRTBPGGXPZZXHO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccc2n(n1)c(C)nn2
Isomeric Smiles
n12nc(N3CC(C(=O)O)CCC3)ccc1nnc2C
Calculated Properties
JChem
Acid pKa
3.8137357
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.9670767
LogD (pH = 7.4)
-2.520701
Log P
0.5820173
Molar Refractivity
81.4005
Polarizability
25.332901
Polar Surface Area
83.62
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
No Data Available
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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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