Molecule

ID:35362

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c1-9-2-3-10(8-11(9)13)12(15)4-6-14-7-5-12/h2-3,8,14-15H,4-7H2,1H3
InChIKey
ZVUFSWNZVOZTKV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1Cl)C1(O)CCNCC1
Isomeric Smiles
C1(c2cc(c(cc2)C)Cl)(CCNCC1)O
Calculated Properties
JChem
Acid pKa
13.960104
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2644781
LogD (pH = 7.4)
-0.087057106
Log P
1.890889
Molar Refractivity
62.7659
Polarizability
24.571047
Polar Surface Area
32.26
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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