Molecule
ID:123158
General Information
Molecular Formula
C₁₂H₁₅N₅O₂
Molecular Mass
261.2798
Exact Mass
261.12257475
Charge
0
InChI
InChI=1S/C12H15N5O2/c1-8-13-14-10-2-3-11(15-17(8)10)16-6-4-9(5-7-16)12(18)19/h2-3,9H,4-7H2,1H3,(H,18,19)
InChIKey
GVTGDTSOKNTMLM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc2n(n1)c(C)nn2
Isomeric Smiles
n12nc(N3CCC(C(=O)O)CC3)ccc1nnc2C
Calculated Properties
JChem
Acid pKa
3.6677353
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.2795213
LogD (pH = 7.4)
-2.7425497
Log P
0.39361167
Molar Refractivity
81.5545
Polarizability
25.332912
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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