Molecule

ID:121226

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₅O₂
Molecular Mass
295.72486
Exact Mass
295.08360239
Charge
0
InChI
InChI=1S/C12H14ClN5O2/c13-12-15-10(17-4-2-1-3-5-17)9-11(16-12)18(7-14-9)6-8(19)20/h7H,1-6H2,(H,19,20)
InChIKey
PPKFIJNPJIMQIY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c1nc(Cl)nc2N1CCCCC1
Isomeric Smiles
c12c(n(cn2)CC(=O)O)nc(nc1N1CCCCC1)Cl
Calculated Properties
JChem
Acid pKa
3.5293248
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.10031817
LogD (pH = 7.4)
-1.5009727
Log P
1.8665329
Molar Refractivity
74.9494
Polarizability
28.118996
Polar Surface Area
84.14
Rotatable Bonds
3
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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