Molecule

ID:16271

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O₂
Molecular Mass
228.67542
Exact Mass
228.06655535
Charge
0
InChI
InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey
ATOQLEMIFREXLS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nccc(c1)Cl)OC(C)(C)C
Isomeric Smiles
c1cnc(cc1Cl)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.839113
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.864506
LogD (pH = 7.4)
2.8650286
Log P
2.8650367
Molar Refractivity
59.3116
Polarizability
22.45346
Polar Surface Area
51.22
Rotatable Bonds
3
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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