Molecule

ID:34979

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClN₃O₂
Molecular Mass
315.75426
Exact Mass
315.07745438
Charge
0
InChI
InChI=1S/C16H14ClN3O2/c1-9-12(7-11-5-3-4-6-14(11)17)10(2)20-15(19-9)13(8-18-20)16(21)22/h3-6,8H,7H2,1-2H3,(H,21,22)
InChIKey
UDQITYIDAKATNG-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(cnn2c(c1Cc1ccccc1Cl)C)C(=O)O
Isomeric Smiles
c12n(c(c(c(n2)C)Cc2c(Cl)cccc2)C)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4706738
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3154994
LogD (pH = 7.4)
-0.04719193
Log P
3.3373258
Molar Refractivity
95.313
Polarizability
31.512466
Polar Surface Area
67.49
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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