Molecule

ID:50028

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O₂
Molecular Mass
262.69164
Exact Mass
262.05090528
Charge
0
InChI
InChI=1S/C13H11ClN2O2/c1-18-10-6-4-9(5-7-10)16-13(17)11-3-2-8-15-12(11)14/h2-8H,1H3,(H,16,17)
InChIKey
NGPGZYZITIPWRZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1cccnc1Cl
Isomeric Smiles
C(=O)(c1c(nccc1)Cl)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.293174
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5140076
LogD (pH = 7.4)
2.5140035
Log P
2.5140088
Molar Refractivity
71.7639
Polarizability
26.522448
Polar Surface Area
51.22
Rotatable Bonds
3
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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