Molecule

ID:80884

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅Cl₃N₂O₂
Molecular Mass
313.608
Exact Mass
312.01991077
Charge
0
InChI
InChI=1S/C11H15Cl3N2O2/c1-2-10(6-4-3-5-7-10)16-9(18)15-8(17)11(12,13)14/h1,8,17H,3-7H2,(H2,15,16,18)
InChIKey
GLYDJUZASDUQPO-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)NC(=O)NC1(CCCCC1)C#C
Isomeric Smiles
N(C(=O)NC1(C#C)CCCCC1)C(C(Cl)(Cl)Cl)O
Calculated Properties
JChem
Acid pKa
9.320958
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.2455144
LogD (pH = 7.4)
2.240974
Log P
2.2455726
Molar Refractivity
72.4044
Polarizability
27.868967
Polar Surface Area
61.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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