Molecule

ID:30131

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O₂
Molecular Mass
247.25322
Exact Mass
247.10692468
Charge
0
InChI
InChI=1S/C11H13N5O2/c1-15(2)7-10-12-13-14-16(10)9-5-3-4-8(6-9)11(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKey
VQOWHMJEMIYRHO-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1nnnn1c1cccc(c1)C(=O)O)C
Isomeric Smiles
c1(n(nnn1)c1cc(C(=O)O)ccc1)CN(C)C
Calculated Properties
JChem
Acid pKa
3.9221811
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.6890438
LogD (pH = 7.4)
-2.43971
Log P
-1.6822888
Molar Refractivity
68.1188
Polarizability
25.061422
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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