Molecule

ID:116641

General Information
Structure
Molecular Formula
C₁₁H₈ClN₅O
Molecular Mass
261.66712
Exact Mass
261.04173758
Charge
0
InChI
InChI=1S/C11H8ClN5O/c1-6-2-3-7(4-8(6)12)17-10-9(15-16-17)11(18)14-5-13-10/h2-5H,1H3,(H,13,14,18)
InChIKey
GNQHZODGPMAPGF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1Cl)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12n(nnc1c(=O)[nH]cn2)c1cc(c(cc1)C)Cl
Calculated Properties
JChem
Acid pKa
8.540514
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0219414
LogD (pH = 7.4)
1.9955211
Log P
2.022292
Molar Refractivity
68.3454
Polarizability
24.894693
Polar Surface Area
72.17
Rotatable Bonds
1
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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