Molecule

ID:75860

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₃
Molecular Mass
256.68552
Exact Mass
256.06146997
Charge
0
InChI
InChI=1S/C11H10N2O2.ClH.H2O/c1-8-12-6-7-13(8)10-4-2-9(3-5-10)11(14)15;;/h2-7H,1H3,(H,14,15);1H;1H2
InChIKey
PSHJNJCAKINUEP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)n1ccnc1C.O.Cl
Isomeric Smiles
n1c(n(c2ccc(cc2)C(=O)O)cc1)C.Cl.O
Calculated Properties
JChem
Acid pKa
4.666434
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.48764312
LogD (pH = 7.4)
-1.0541614
Log P
-0.547652
Molar Refractivity
65.7033
Polarizability
21.501606
Polar Surface Area
55.12
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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