Molecule

ID:119776

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₅O₂
Molecular Mass
241.63442
Exact Mass
241.0366522
Charge
0
InChI
InChI=1S/C8H8ClN5O2/c9-8-13-6(10-2-1-4(15)16)5-7(14-8)12-3-11-5/h3H,1-2H2,(H,15,16)(H2,10,11,12,13,14)
InChIKey
VBNPITSJNZARMF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1nc(Cl)nc2c1nc[nH]2
Isomeric Smiles
n1c2c(c(nc1Cl)NCCC(=O)O)nc[nH]2
Calculated Properties
JChem
Acid pKa
3.5717325
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.5355695
LogD (pH = 7.4)
-2.963249
Log P
0.39423773
Molar Refractivity
58.3753
Polarizability
21.544287
Polar Surface Area
103.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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