Molecule

ID:43089

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₄O₂
Molecular Mass
266.68364
Exact Mass
266.05705329
Charge
0
InChI
InChI=1S/C11H11ClN4O2/c12-10-5-8(16-7-13-6-15-16)1-2-9(10)11(18)14-3-4-17/h1-2,5-7,17H,3-4H2,(H,14,18)
InChIKey
QQLRNRLGUAKRQO-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1Cl)n1cncn1
Isomeric Smiles
c1(c(cc(n2ncnc2)cc1)Cl)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
13.895371
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.36070585
LogD (pH = 7.4)
0.36080235
Log P
0.3608037
Molar Refractivity
68.666
Polarizability
25.615583
Polar Surface Area
80.04
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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