Molecule
ID:120826
General Information
Molecular Formula
C₈H₁₁ClN₂O₂
Molecular Mass
202.63814
Exact Mass
202.05090528
Charge
0
InChI
InChI=1S/C8H11ClN2O2/c1-8(2,3)6-4(9)5(7(12)13)10-11-6/h1-3H3,(H,10,11)(H,12,13)
InChIKey
QYOXWPPERBXICA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1Cl)C(C)(C)C
Isomeric Smiles
c1(c(c(n[nH]1)C(C)(C)C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4012885
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.29943475
LogD (pH = 7.4)
-1.0134625
Log P
2.389965
Molar Refractivity
49.9778
Polarizability
18.78977
Polar Surface Area
65.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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