Molecule
ID:124128
General Information
Molecular Formula
C₁₄H₁₂ClN₃O₃
Molecular Mass
305.71638
Exact Mass
305.05671894
Charge
0
InChI
InChI=1S/C14H12ClN3O3/c15-10-3-1-8(2-4-10)11-6-16-18-7-9(5-12(19)20)14(21)17-13(11)18/h1-4,6,9H,5,7H2,(H,17,21)(H,19,20)
InChIKey
DTULQQINFOBVLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1Cn2ncc(c2NC1=O)c1ccc(cc1)Cl
Isomeric Smiles
c12NC(=O)C(Cn2ncc1c1ccc(cc1)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9197488
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.0036920712
LogD (pH = 7.4)
-1.6193427
Log P
1.5850322
Molar Refractivity
87.9999
Polarizability
30.18274
Polar Surface Area
84.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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