Molecule

ID:47075

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄Cl₂N₂O
Molecular Mass
285.16906
Exact Mass
284.04831844
Charge
0
InChI
InChI=1S/C13H13ClN2O.ClH/c14-11-3-4-12(17-9-5-7-15-8-9)13-10(11)2-1-6-16-13;/h1-4,6,9,15H,5,7-8H2;1H
InChIKey
RZWJEHYZRVPUKK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c2c1cccn2)OC1CNCC1.Cl
Isomeric Smiles
c12c(c(ccc1OC1CCNC1)Cl)cccn2.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0677143
LogD (pH = 7.4)
-0.53971744
Log P
2.1610723
Molar Refractivity
66.5383
Polarizability
27.658201
Polar Surface Area
34.15
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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