Molecule

ID:103112

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂NO₃
Molecular Mass
252.09454
Exact Mass
251.01159858
Charge
0
InChI
InChI=1S/C9H10ClNO3.ClH/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H/t7-;/m0./s1
InChIKey
DDKBCJANROGKFJ-FJXQXJEOSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc(c(c1)Cl)O)N.Cl
Isomeric Smiles
Cl.N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5613557
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.88605565
LogD (pH = 7.4)
-0.99810785
Log P
-0.8850358
Molar Refractivity
51.902
Polarizability
20.454786
Polar Surface Area
83.55
Rotatable Bonds
3
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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