Molecule

ID:124188

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₃
Molecular Mass
257.71818
Exact Mass
257.07197508
Charge
0
InChI
InChI=1S/C14H12ClN3/c1-8-2-5-12-13(6-8)18-14(17-12)10-7-9(16)3-4-11(10)15/h2-7H,16H2,1H3,(H,17,18)
InChIKey
IMMRDZQCKMEBLD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc([nH]2)c1cc(N)ccc1Cl
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)C)c1c(ccc(c1)N)Cl
Calculated Properties
JChem
Acid pKa
11.481515
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3538737
LogD (pH = 7.4)
3.5691373
Log P
3.5728145
Molar Refractivity
84.6165
Polarizability
29.709951
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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