Molecule
ID:58482
General Information
Molecular Formula
C₁₀H₁₃ClN₂O₂
Molecular Mass
228.67542
Exact Mass
228.06655535
Charge
0
InChI
InChI=1S/C10H13ClN2O2/c1-5(2)15-10(14)6-3-7(12)9(11)8(13)4-6/h3-5H,12-13H2,1-2H3
InChIKey
HRYLBKAUVIHKJF-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1cc(N)c(c(c1)N)Cl)C
Isomeric Smiles
c1(c(c(cc(c1)C(=O)OC(C)C)N)Cl)N
Calculated Properties
JChem
Acid pKa
19.997942
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.695927
LogD (pH = 7.4)
1.6962938
Log P
1.6962985
Molar Refractivity
61.4563
Polarizability
22.63433
Polar Surface Area
78.34
Rotatable Bonds
3
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
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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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