Molecule

ID:11487

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₃
Molecular Mass
242.65894
Exact Mass
242.0458199
Charge
0
InChI
InChI=1S/C10H10N2O3.ClH/c1-5(13)9-11-7-3-2-6(10(14)15)4-8(7)12-9;/h2-5,13H,1H3,(H,11,12)(H,14,15);1H
InChIKey
OLBXAPDIABHBSZ-UHFFFAOYSA-N
Canonic Smiles
CC(c1[nH]c2c(n1)cc(cc2)C(=O)O)O.Cl
Isomeric Smiles
n1c([nH]c2c1cc(C(=O)O)cc2)C(O)C.Cl
Calculated Properties
JChem
Acid pKa
3.2022884
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.91417444
LogD (pH = 7.4)
-2.4683373
Log P
0.20054384
Molar Refractivity
52.8615
Polarizability
21.281094
Polar Surface Area
86.21
Rotatable Bonds
2
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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