Molecule

ID:121049

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₅O₃
Molecular Mass
297.69768
Exact Mass
297.06286695
Charge
0
InChI
InChI=1S/C11H12ClN5O3/c12-11-14-9(16-1-3-20-4-2-16)8-10(15-11)17(6-13-8)5-7(18)19/h6H,1-5H2,(H,18,19)
InChIKey
LYVQSQNXZQEXLT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c1nc(Cl)nc2N1CCOCC1
Isomeric Smiles
c12c(n(cn2)CC(=O)O)nc(nc1N1CCOCC1)Cl
Calculated Properties
JChem
Acid pKa
3.480241
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.2164663
LogD (pH = 7.4)
-2.5845587
Log P
0.7976664
Molar Refractivity
71.8819
Polarizability
27.049116
Polar Surface Area
93.37
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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