Molecule

ID:46007

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₃NO
Molecular Mass
252.52492
Exact Mass
250.96714692
Charge
0
InChI
InChI=1S/C9H8Cl3NO/c10-6-1-8(12)9(2-7(6)11)14-5-3-13-4-5/h1-2,5,13H,3-4H2
InChIKey
RTLKXDHOHLANTD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1OC1CNC1)Cl
Isomeric Smiles
c1(cc(c(cc1Cl)Cl)Cl)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.33762684
LogD (pH = 7.4)
2.006655
Log P
3.1515472
Molar Refractivity
57.3612
Polarizability
23.081715
Polar Surface Area
21.26
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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