Molecule

ID:74605

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O₂
Molecular Mass
267.71146
Exact Mass
267.07745438
Charge
0
InChI
InChI=1S/C12H14ClN3O2/c13-10-1-3-11(4-2-10)14-12(18)16-7-5-15(9-17)6-8-16/h1-4,9H,5-8H2,(H,14,18)
InChIKey
GSCPQJYCDBENPC-UHFFFAOYSA-N
Canonic Smiles
O=CN1CCN(CC1)C(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
N1(C(=O)Nc2ccc(cc2)Cl)CCN(CC1)C=O
Calculated Properties
JChem
Acid pKa
13.372311
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9541221
LogD (pH = 7.4)
0.95412225
Log P
0.95412266
Molar Refractivity
70.0267
Polarizability
26.118492
Polar Surface Area
52.65
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
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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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