Molecule

ID:60358

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₃N₂O
Molecular Mass
269.55544
Exact Mass
267.99369602
Charge
0
InChI
InChI=1S/C9H11Cl3N2O/c1-4-14-6(3)7(5(2)13-14)8(15)9(10,11)12/h4H2,1-3H3
InChIKey
DKBDLVCTPNEZEA-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)C(=O)C(Cl)(Cl)Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)C(=O)C(Cl)(Cl)Cl)C)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.398369
LogD (pH = 7.4)
2.3988748
Log P
2.3988812
Molar Refractivity
75.3686
Polarizability
23.711527
Polar Surface Area
34.89
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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