Molecule

ID:3647

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅Cl₂NO
Molecular Mass
272.1703
Exact Mass
271.05306947
Charge
0
InChI
InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
InChIKey
BTFHLQRNAMSNLC-UHFFFAOYSA-N
Canonic Smiles
C#CCN(CCCOc1ccc(cc1Cl)Cl)C
Isomeric Smiles
c1cc(Cl)cc(Cl)c1OCCCN(C)CC#C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.53051835
LogD (pH = 7.4)
2.294483
Log P
3.330351
Molar Refractivity
72.5955
Polarizability
28.080582
Polar Surface Area
12.47
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.71
LOG S
-4.29
Solubility (Water)
1.40e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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