Molecule

ID:34447

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃Cl₂NO
Molecular Mass
246.13302
Exact Mass
245.0374194
Charge
0
InChI
InChI=1S/C11H12ClNO.ClH/c1-3-10-6(2)8-4-7(12)5-9(13)11(8)14-10;/h4-5H,3,13H2,1-2H3;1H
InChIKey
BXICXTHPSJMDHW-UHFFFAOYSA-N
Canonic Smiles
CCc1oc2c(c1C)cc(cc2N)Cl.Cl
Isomeric Smiles
c12c(cc(cc1c(c(o2)CC)C)Cl)N.Cl
Calculated Properties
JChem
Acid pKa
17.851986
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.142968
LogD (pH = 7.4)
3.1429927
Log P
3.142993
Molar Refractivity
59.1192
Polarizability
23.07583
Polar Surface Area
39.16
Rotatable Bonds
1
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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