Molecule

ID:42101

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O₂
Molecular Mass
287.7011
Exact Mass
287.04615426
Charge
0
InChI
InChI=1S/C14H10ClN3O2/c15-12-5-6-13(17-16-12)18-8-9(7-14(19)20)10-3-1-2-4-11(10)18/h1-6,8H,7H2,(H,19,20)
InChIKey
IDHJLSIRISGRPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cn(c2c1cccc2)c1ccc(nn1)Cl
Isomeric Smiles
n1(cc(c2c1cccc2)CC(=O)O)c1nnc(cc1)Cl
Calculated Properties
JChem
Acid pKa
4.008309
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7294215
LogD (pH = 7.4)
-0.9797068
Log P
2.2322
Molar Refractivity
87.3317
Polarizability
29.485971
Polar Surface Area
68.01
Rotatable Bonds
3
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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