Molecule

ID:81085

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₃NO
Molecular Mass
252.52492
Exact Mass
250.96714692
Charge
0
InChI
InChI=1S/C9H8Cl3NO/c10-4-9(14)13-5-6-7(11)2-1-3-8(6)12/h1-3H,4-5H2,(H,13,14)
InChIKey
XVSOEGURSBQWAE-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCc1c(Cl)cccc1Cl
Isomeric Smiles
N(C(=O)CCl)Cc1c(cccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
11.162451
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6632931
LogD (pH = 7.4)
2.6632276
Log P
2.663294
Molar Refractivity
58.338
Polarizability
22.74911
Polar Surface Area
29.1
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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