Molecule

ID:31582

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O
Molecular Mass
263.72276
Exact Mass
263.08253976
Charge
0
InChI
InChI=1S/C13H14ClN3O/c1-3-18-11-6-4-10(5-7-11)16-12-8-9(2)15-13(14)17-12/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKey
WEQPCURLPLMTGP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)Nc1cc(C)nc(n1)Cl
Isomeric Smiles
n1c(cc(nc1Cl)C)Nc1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
16.496956
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3226871
LogD (pH = 7.4)
3.3231697
Log P
3.323176
Molar Refractivity
72.8239
Polarizability
27.39336
Polar Surface Area
47.04
Rotatable Bonds
4
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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