Molecule

ID:65495

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₃O₂
Molecular Mass
289.71698
Exact Mass
289.06180432
Charge
0
InChI
InChI=1S/C14H12ClN3O2/c15-8-12(19)18-7-3-6-11-13(18)16-10-5-2-1-4-9(10)14(20)17-11/h1-6,16H,7-8H2,(H,17,20)
InChIKey
SANJBGJLUXVMCB-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CC=Cc2c1[nH]c1ccccc1c(=O)[nH]2
Isomeric Smiles
[nH]1c2c([nH]c(=O)c3c1cccc3)C=CCN2C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.697076
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.364869
LogD (pH = 7.4)
1.36485
Log P
1.3648695
Molar Refractivity
89.0853
Polarizability
28.330877
Polar Surface Area
61.44
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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