Molecule

ID:12810

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₂O₃
Molecular Mass
344.79218
Exact Mass
344.09277009
Charge
0
InChI
InChI=1S/C18H17ClN2O3/c1-24-18(23)20-14-9-8-13-7-6-12-4-2-3-5-15(12)21(16(13)10-14)17(22)11-19/h2-5,8-10H,6-7,11H2,1H3,(H,20,23)
InChIKey
QIAARHJYGNKRKZ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1c2cc(ccc2CCc2c1cccc2)NC(=O)OC
Isomeric Smiles
C1Cc2c(N(c3c1ccc(c3)NC(=O)OC)C(=O)CCl)cccc2
Calculated Properties
JChem
Acid pKa
13.063057
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6904428
LogD (pH = 7.4)
3.690442
Log P
3.6904428
Molar Refractivity
93.3345
Polarizability
35.001423
Polar Surface Area
58.64
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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