Molecule

ID:124968

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₆O₂
Molecular Mass
248.24128
Exact Mass
248.10217365
Charge
0
InChI
InChI=1S/C10H12N6O2/c17-10(18)7-3-5-15(6-4-7)9-2-1-8-11-13-14-16(8)12-9/h1-2,7H,3-6H2,(H,17,18)
InChIKey
YBTWJKNOMOCPKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc2n(n1)nnn2
Isomeric Smiles
n12nc(N3CCC(C(=O)O)CC3)ccc1nnn2
Calculated Properties
JChem
Acid pKa
3.6173146
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.0758121
LogD (pH = 7.4)
-2.534076
Log P
0.8028445
Molar Refractivity
76.2034
Polarizability
22.7779
Polar Surface Area
96.51
Rotatable Bonds
2
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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