Molecule

ID:134354

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Cl₂NO₂
Molecular Mass
250.12172
Exact Mass
249.03233402
Charge
0
InChI
InChI=1S/C10H12ClNO2.ClH/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H/t8-;/m1./s1
InChIKey
WMNUVYYLMCMHLU-DDWIOCJRSA-N
Canonic Smiles
NC[C@H](c1ccc(cc1)Cl)CC(=O)O.Cl
Isomeric Smiles
c1cc(ccc1[C@H](CC(=O)O)CN)Cl.Cl
Calculated Properties
JChem
Acid pKa
3.8868947
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.79014736
LogD (pH = 7.4)
-0.7832327
Log P
-0.78240025
Molar Refractivity
54.8292
Polarizability
21.613943
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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