Molecule

ID:12780

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₃
Molecular Mass
217.64948
Exact Mass
217.05057093
Charge
0
InChI
InChI=1S/C9H11NO3.ClH/c10-5-6-13-8-3-1-7(2-4-8)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
InChIKey
PZOHDHSGHJOFMN-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc(cc1)C(=O)O.Cl
Isomeric Smiles
c1c(ccc(c1)C(=O)O)OCCN.Cl
Calculated Properties
JChem
Acid pKa
4.360712
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6106445
LogD (pH = 7.4)
-1.5911655
Log P
-1.5884326
Molar Refractivity
47.7272
Polarizability
18.555239
Polar Surface Area
72.55
Rotatable Bonds
4
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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