Molecule

ID:19614

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃Cl₂NO
Molecular Mass
282.16512
Exact Mass
281.0374194
Charge
0
InChI
InChI=1S/C14H13Cl2NO/c1-8-6-10(7-9(2)13(8)16)18-14-11(15)4-3-5-12(14)17/h3-7H,17H2,1-2H3
InChIKey
XJTNQWXGZYMDIP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Oc2c(N)cccc2Cl)cc(c1Cl)C
Isomeric Smiles
c1(Oc2cc(c(c(c2)C)Cl)C)c(N)cccc1Cl
Calculated Properties
JChem
Acid pKa
19.965782
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.8792405
LogD (pH = 7.4)
4.879535
Log P
4.879539
Molar Refractivity
76.6912
Polarizability
29.075218
Polar Surface Area
35.25
Rotatable Bonds
2
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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