Molecule

ID:14617

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₃
Molecular Mass
205.63878
Exact Mass
205.05057093
Charge
0
InChI
InChI=1S/C8H11NO3.ClH/c1-4-6(3-9)7(8(10)11)5(2)12-4;/h3,9H2,1-2H3,(H,10,11);1H
InChIKey
BXRWCNVMQAHJBG-UHFFFAOYSA-N
Canonic Smiles
NCc1c(C)oc(c1C(=O)O)C.Cl
Isomeric Smiles
c1(c(c(oc1C)C)CN)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.913707
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9747674
LogD (pH = 7.4)
-1.9778477
Log P
-1.968837
Molar Refractivity
44.6004
Polarizability
16.479101
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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