Molecule

ID:23981

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₃N₂O
Molecular Mass
313.65106
Exact Mass
312.05629628
Charge
0
InChI
InChI=1S/C12H17ClN2O.2ClH/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15;;/h1-3,10,14H,4-9H2;2*1H
InChIKey
CLAVNCRFGOJROM-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)OCCN1CCNCC1.Cl.Cl
Isomeric Smiles
c1(cc(ccc1)Cl)OCCN1CCNCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2578639
LogD (pH = 7.4)
0.068985276
Log P
1.9023354
Molar Refractivity
66.1005
Polarizability
26.241922
Polar Surface Area
24.5
Rotatable Bonds
4
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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