Molecule

ID:87671

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)13-7-4-5-12-8(11)6-7/h4-6H,1-3H3,(H,12,13,14)
InChIKey
SJCKHLJWAXGPGT-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccnc(c1)Cl
Isomeric Smiles
n1c(cc(cc1)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
12.627211
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4907432
LogD (pH = 7.4)
2.490754
Log P
2.4907565
Molar Refractivity
60.0594
Polarizability
22.506533
Polar Surface Area
51.22
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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