Molecule
ID:122592
General Information
Molecular Formula
C₁₁H₁₂ClN₅O₂
Molecular Mass
281.69828
Exact Mass
281.06795233
Charge
0
InChI
InChI=1S/C11H12ClN5O2/c12-11-15-8-7(13-5-14-8)9(16-11)17-3-1-2-6(4-17)10(18)19/h5-6H,1-4H2,(H,18,19)(H,13,14,15,16)
InChIKey
GKJNBKTUWBEJBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1nc(Cl)nc2c1nc[nH]2
Isomeric Smiles
c1(c2c(nc(n1)Cl)[nH]cn2)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.7586718
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.20171407
LogD (pH = 7.4)
-1.7412395
Log P
1.5435256
Molar Refractivity
70.054
Polarizability
26.296751
Polar Surface Area
95.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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