Molecule

ID:29089

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂N
Molecular Mass
258.18678
Exact Mass
257.07380491
Charge
0
InChI
InChI=1S/C13H17Cl2N/c14-11-7-4-8-12(13(11)15)16-9-10-5-2-1-3-6-10/h4,7-8,10,16H,1-3,5-6,9H2
InChIKey
FMMDDHANKRRSJW-UHFFFAOYSA-N
Canonic Smiles
Clc1c(NCC2CCCCC2)cccc1Cl
Isomeric Smiles
c1(c(NCC2CCCCC2)cccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
19.316645
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.76214
LogD (pH = 7.4)
4.768317
Log P
4.7683964
Molar Refractivity
71.6064
Polarizability
27.394148
Polar Surface Area
12.03
Rotatable Bonds
3
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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