Molecule

ID:25042

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₅O₂
Molecular Mass
273.2905
Exact Mass
273.12257475
Charge
0
InChI
InChI=1S/C13H15N5O2/c19-13(20)9-18-12(14-15-16-18)8-17-6-5-10-3-1-2-4-11(10)7-17/h1-4H,5-9H2,(H,19,20)
InChIKey
MXRMNFVWNCPLQF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
Isomeric Smiles
n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2586565
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.0827248
LogD (pH = 7.4)
-2.5416222
Log P
-2.0765462
Molar Refractivity
85.4111
Polarizability
27.31119
Polar Surface Area
84.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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