Molecule

ID:44386

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O
Molecular Mass
249.69618
Exact Mass
249.0668897
Charge
0
InChI
InChI=1S/C12H12ClN3O/c13-11-10(7-17)12(16-8-15-11)14-6-9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H,14,15,16)
InChIKey
DENHNSFYHHBDHX-UHFFFAOYSA-N
Canonic Smiles
OCc1c(ncnc1Cl)NCc1ccccc1
Isomeric Smiles
c1(c(ncnc1Cl)NCc1ccccc1)CO
Calculated Properties
JChem
Acid pKa
14.027936
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8976383
LogD (pH = 7.4)
1.8983077
Log P
1.8983163
Molar Refractivity
70.5242
Polarizability
25.517445
Polar Surface Area
58.04
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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