Molecule

ID:29012

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇Cl₂NO
Molecular Mass
310.21828
Exact Mass
309.06871953
Charge
0
InChI
InChI=1S/C16H17Cl2NO/c1-11-5-3-4-6-16(11)20-12(2)10-19-15-8-7-13(17)9-14(15)18/h3-9,12,19H,10H2,1-2H3
InChIKey
KKPQQMZKHZHYHH-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1C)CNc1ccc(cc1Cl)Cl
Isomeric Smiles
c1(cc(ccc1NCC(Oc1c(C)cccc1)C)Cl)Cl
Calculated Properties
JChem
Acid pKa
17.59065
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.227441
LogD (pH = 7.4)
5.2281504
Log P
5.2281594
Molar Refractivity
85.8736
Polarizability
32.75312
Polar Surface Area
21.26
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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