Molecule

ID:14792

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClNO₃
Molecular Mass
177.58562
Exact Mass
177.0192708
Charge
0
InChI
InChI=1S/C6H7NO3.ClH/c7-2-5-1-4(3-10-5)6(8)9;/h1,3H,2,7H2,(H,8,9);1H
InChIKey
XKTGUJUIUBHPGF-UHFFFAOYSA-N
Canonic Smiles
NCc1occ(c1)C(=O)O.Cl
Isomeric Smiles
c1(cc(oc1)CN)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.21129
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.450519
LogD (pH = 7.4)
-2.5167983
Log P
-2.4408157
Molar Refractivity
34.1785
Polarizability
12.978317
Polar Surface Area
76.46
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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