Molecule

ID:18940

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₄O₂
Molecular Mass
252.65706
Exact Mass
252.04140323
Charge
0
InChI
InChI=1S/C10H9ClN4O2/c11-8-3-1-7(2-4-8)10-12-13-14-15(10)6-5-9(16)17/h1-4H,5-6H2,(H,16,17)
InChIKey
ZPSSTGDWTACLRV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nnnc1c1ccc(cc1)Cl
Isomeric Smiles
c1(n(nnn1)CCC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.8669667
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.058968827
LogD (pH = 7.4)
-1.5338235
Log P
1.6965227
Molar Refractivity
84.225
Polarizability
23.662907
Polar Surface Area
80.9
Rotatable Bonds
4
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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