Molecule

ID:129263

General Information
Structure
Molecular Formula
C₂₁H₁₇ClN₂O₃
Molecular Mass
380.82428
Exact Mass
380.09277009
Charge
0
InChI
InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1
InChIKey
TUFFYSFVSYUHPA-UHFFFAOYSA-M
Canonic Smiles
COC(=O)c1ccccc1c1c2ccc(cc2[o+]c2c1ccc(c2)N)N.[Cl-]
Isomeric Smiles
[Cl-].COC(=O)c1ccccc1c1c2ccc(N)cc2[o+]c2cc(N)ccc12
Calculated Properties
JChem
Acid pKa
19.284664
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.008136
LogD (pH = 7.4)
4.008143
Log P
4.0081434
Molar Refractivity
103.1763
Polarizability
41.62586
Polar Surface Area
91.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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