Molecule

ID:115081

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O₃
Molecular Mass
303.7005
Exact Mass
303.04106888
Charge
0
InChI
InChI=1S/C14H10ClN3O3/c1-7-11(8-4-2-3-5-10(8)15)12-16-6-9(14(20)21)13(19)18(12)17-7/h2-6,16H,1H3,(H,20,21)
InChIKey
ZSQQGNROIXHPNV-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1c1ccccc1Cl)[nH]cc(c2=O)C(=O)O
Isomeric Smiles
n12c(c(c(n1)C)c1c(Cl)cccc1)[nH]cc(c2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.643867
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.22242695
LogD (pH = 7.4)
-1.2518334
Log P
2.07545
Molar Refractivity
77.4337
Polarizability
29.862406
Polar Surface Area
84.22
Rotatable Bonds
1
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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