Molecule

ID:38216

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O₂
Molecular Mass
228.67542
Exact Mass
228.06655535
Charge
0
InChI
InChI=1S/C10H12N2O2.ClH/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13;/h1-2,4-5H,3,6-7,11H2;1H
InChIKey
VCZAETKJWKHRCI-UHFFFAOYSA-N
Canonic Smiles
NCCCn1c(=O)oc2c1cccc2.Cl
Isomeric Smiles
c1(=O)n(c2c(o1)cccc2)CCCN.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5547762
LogD (pH = 7.4)
-1.9052756
Log P
0.45866862
Molar Refractivity
52.1953
Polarizability
20.360186
Polar Surface Area
55.56
Rotatable Bonds
3
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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